(2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 738782
• 分子式: C27H26ClFN4O2S
• 平均质量: 525.0373432
• 单一同位素质量: 524.14490299
• SMILES: N1(Cc2c(F)cccc2Cl)[C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1c(F)cccc1Cl)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C27H26ClFN4O2S/c1-35-19-8-10-20(11-9-19)36-21-13-25(33(16-21)17-22-23(28)5-4-6-24(22)29)27(34)30-14-18-15-32-12-3-2-7-26(32)31-18/h2-12,15,21,25H,13-14,16-17H2,1H3,(H,30,34)/t21-,25+/m1/s1
• InChIKey: JIFQHVPXTDRQRB-BWKNWUBXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2-chloro-6-fluorobenzyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-[(4-methoxyphenyl)thio]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.299508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0721993
• LogD (pH = 7.4): 4.260489
• Log P: 4.29527
• 摩尔折射率: 142.1926 cm^3
• 极化性: 54.467022 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: 5.24
• LOG S: -6.04
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7