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

• ChemBase编号: 403304
• 分子式: C29H32N4O4S
• 平均质量: 532.65378
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.261067
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.459113
• LogD (pH = 7.4): 3.1089382
• Log P: 3.2331808
• 摩尔折射率: 150.0978 cm^3
• 极化性: 57.96351 Å^3
• 极化表面积: 77.33 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.05
• LOG S: -5.22
• 极化表面积: 77.33 Å^2
• 可自由旋转的化学键: 7