(1R)-2-{[AMINO(IMINO)METHYL]AMINO}-1-{4-[(4R)-4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL]PHENYL}ETHYL NICOTINATE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.

Benzyloxycarbonyls

Organic compounds

Benzenoids

Benzene and substituted derivatives

Benzyloxycarbonyls

Calculated Property

kind Value Source
logP 0.79 ALOGPS
logS -3.4 ALOGPS
Water Solubility 1.52e-01 g/l ALOGPS
logP 2.37 ChemAxon
IUPAC Name (1R)-2-carbamimidamido-1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl pyridine-3-carboxylate ChemAxon
Traditional IUPAC Name (1R)-2-carbamimidamido-1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl pyridine-3-carboxylate ChemAxon
Molecular Weight 384.194 ChemAxon
Monoisotopic Weight 384.160500268 ChemAxon
SMILES [H][C@@](CNC(N)=N)(OC(=O)C1=CC=CN=C1)C1=CC=C(C=C1)B1OC[C@@]([H])(CO)O1 ChemAxon
Molecular Formula C18H21BN4O5 ChemAxon
InChI InChI=1S/C18H21BN4O5/c20-18(21)23-9-16(27-17(25)13-2-1-7-22-8-13)12-3-5-14(6-4-12)19-26-11-15(10-24)28-19/h1-8,15-16,24H,9-11H2,(H4,20,21,23)/t15-,16+/m1/s1 ChemAxon
InChIKey InChIKey=HGLWHYRZHMOCMC-CVEARBPZSA-N ChemAxon
Polar Surface Area (PSA) 139.78 ChemAxon
Refractivity 106.38 ChemAxon
Polarizability 40.72 ChemAxon
Rotatable Bond Count 8 ChemAxon
H Bond Acceptor Count 8 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 14.65 ChemAxon
pKa (strongest basic) 11.7 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Coagulation factor XI : in Human