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

• ChemBase编号: 661462
• 分子式: C27H26F2N4O2S
• 平均质量: 508.5827464
• 单一同位素质量: 508.17445353
• SMILES: N1([C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(cc1)OC)Cc1cc(c(cc1)F)F
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccc(c(c1)F)F)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C27H26F2N4O2S/c1-35-20-6-8-21(9-7-20)36-22-13-25(33(17-22)15-18-5-10-23(28)24(29)12-18)27(34)30-14-19-16-32-11-3-2-4-26(32)31-19/h2-12,16,22,25H,13-15,17H2,1H3,(H,30,34)/t22-,25+/m1/s1
• InChIKey: FEFVWBTWDMAFQL-RDGATRHJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(3,4-difluorophenyl)methyl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(3,4-difluorophenyl)methyl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(3,4-difluorobenzyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-[(4-methoxyphenyl)thio]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.301271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4912102
• LogD (pH = 7.4): 3.7804635
• Log P: 3.8339272
• 摩尔折射率: 137.6042 cm^3
• 极化性: 52.25662 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: 4.6
• LOG S: -5.92
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7