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

• ChemBase编号: 445347
• 分子式: C26H24ClFN4OS
• 平均质量: 495.0113632
• 单一同位素质量: 494.13433831
• SMILES: N1([C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(F)cc1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)NCc1nc2n(c1)cccc2)Sc1ccc(cc1)F
• InChI: InChI=1S/C26H24ClFN4OS/c27-19-6-4-18(5-7-19)15-32-17-23(34-22-10-8-20(28)9-11-22)13-24(32)26(33)29-14-21-16-31-12-2-1-3-25(31)30-21/h1-12,16,23-24H,13-15,17H2,(H,29,33)/t23-,24+/m1/s1
• InChIKey: AUVZJBPTCJHAMW-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8149142
• LogD (pH = 7.4): 4.357425
• Log P: 4.452941
• 摩尔折射率: 135.7294 cm^3
• 极化性: 51.929005 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.33
• LOG S: -6.49
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 7