(2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase ID: 403304
• Molecular Formular: C29H32N4O4S
• Molecular Mass: 532.65378
• Monoisotopic Mass: 532.21442652
• SMILES: N1([C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1cccc(c1OC)OC)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C29H32N4O4S/c1-35-22-10-12-23(13-11-22)38-24-15-25(29(34)30-16-21-18-32-14-5-4-9-27(32)31-21)33(19-24)17-20-7-6-8-26(36-2)28(20)37-3/h4-14,18,24-25H,15-17,19H2,1-3H3,(H,30,34)/t24-,25+/m1/s1
• InChIKey: XOHVNNVUQLYMKF-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(2,3-dimethoxybenzyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-[(4-methoxyphenyl)thio]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.261067
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.459113
• LogD (pH = 7.4): 3.1089382
• Log P: 3.2331808
• Molar Refractivity: 150.0978 cm^3
• Polarizability: 57.96351 Å^3
• Polar Surface Area: 77.33 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.05
• LOG S: -5.22
• Polar Surface Area: 77.33 Å^2
• Rotatable Bonds: 7