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

• ChemBase编号: 836622
• 分子式: C27H27ClN4O2S
• 平均质量: 507.04688
• 单一同位素质量: 506.1543248
• SMILES: N1([C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(cc1)OC)Cc1ccc(Cl)cc1
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccc(cc1)Cl)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C27H27ClN4O2S/c1-34-22-9-11-23(12-10-22)35-24-14-25(32(18-24)16-19-5-7-20(28)8-6-19)27(33)29-15-21-17-31-13-3-2-4-26(31)30-21/h2-13,17,24-25H,14-16,18H2,1H3,(H,29,33)/t24-,25+/m1/s1
• InChIKey: YBYGGPHZSXYPRF-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.855772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4552863
• LogD (pH = 7.4): 4.045263
• Log P: 4.152568
• 摩尔折射率: 141.9762 cm^3
• 极化性: 54.787342 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.1
• LOG S: -5.97
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7