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

• ChemBase编号: 833227
• 分子式: C33H32N4O2S
• 平均质量: 548.69778
• 单一同位素质量: 548.22459728
• SMILES: N1([C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(cc1)OC)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccc(cc1)c1ccccc1)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C33H32N4O2S/c1-39-28-14-16-29(17-15-28)40-30-19-31(33(38)34-20-27-22-36-18-6-5-9-32(36)35-27)37(23-30)21-24-10-12-26(13-11-24)25-7-3-2-4-8-25/h2-18,22,30-31H,19-21,23H2,1H3,(H,34,38)/t30-,31+/m1/s1
• InChIKey: POJIABMEPQGJTA-JSOSNVBQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.482599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6871417
• LogD (pH = 7.4): 4.7420216
• Log P: 5.1957483
• 摩尔折射率: 162.3076 cm^3
• 极化性: 63.931545 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 6.28
• LOG S: -7.13
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 8