(2S,4R)-1-[(2,5-dimethoxyphenyl)methyl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 706887
• 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(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@@H](C[C@H]1C(=O)NCc1nc2n(c1)cccc2)Sc1ccc(cc1)OC)OC
• InChI: InChI=1S/C29H32N4O4S/c1-35-22-7-10-24(11-8-22)38-25-15-26(29(34)30-16-21-18-32-13-5-4-6-28(32)31-21)33(19-25)17-20-14-23(36-2)9-12-27(20)37-3/h4-14,18,25-26H,15-17,19H2,1-3H3,(H,30,34)/t25-,26+/m1/s1
• InChIKey: VZJLOBKQTJUBAI-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2,5-dimethoxyphenyl)methyl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2,5-dimethoxyphenyl)methyl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,5-dimethoxybenzyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-[(4-methoxyphenyl)thio]-L-prolinamide

理论计算性质

JChem

• 极化性: 57.961056 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
• Acid pKa: 13.249322
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4890924
• LogD (pH = 7.4): 3.1159806
• Log P: 3.2331808
• 摩尔折射率: 150.0978 cm^3

Provided by Chembridge

• 极化表面积: 77.33 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1
• Log P: 4.4
• LOG S: -5.22