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

• ChemBase编号: 331968
• 分子式: C25H26N4O3S
• 平均质量: 462.56394
• 单一同位素质量: 462.17256171
• SMILES: N1([C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(cc1)OC)Cc1occc1
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccco1)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C25H26N4O3S/c1-31-19-7-9-21(10-8-19)33-22-13-23(29(17-22)16-20-5-4-12-32-20)25(30)26-14-18-15-28-11-3-2-6-24(28)27-18/h2-12,15,22-23H,13-14,16-17H2,1H3,(H,26,30)/t22-,23+/m1/s1
• InChIKey: ZCTUGQZHZLWZHN-PKTZIBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.082559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5494637
• LogD (pH = 7.4): 2.4448898
• Log P: 2.60877
• 摩尔折射率: 129.5623 cm^3
• 极化性: 49.79236 Å^3
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.32
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 7