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

• ChemBase编号: 602476
• 分子式: C33H32N4O3S
• 平均质量: 564.69718
• 单一同位素质量: 564.2195119
• SMILES: N1([C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(cc1)OC)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1cccc(c1)Oc1ccccc1)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C33H32N4O3S/c1-39-26-13-15-29(16-14-26)41-30-19-31(33(38)34-20-25-22-36-17-6-5-12-32(36)35-25)37(23-30)21-24-8-7-11-28(18-24)40-27-9-3-2-4-10-27/h2-18,22,30-31H,19-21,23H2,1H3,(H,34,38)/t30-,31+/m1/s1
• InChIKey: ZTPGMVXYIQUDHK-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-[(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]-1-[(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-[(4-methoxyphenyl)thio]-1-(3-phenoxybenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.16647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.992356
• LogD (pH = 7.4): 4.835912
• Log P: 5.0488105
• 摩尔折射率: 163.4122 cm^3
• 极化性: 63.264954 Å^3
• 极化表面积: 68.1 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: 6
• 质子供体: 1
• Log P: 6.49
• LOG S: -6.81
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 9