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

• ChemBase编号: 662858
• 分子式: C29H32N4O3S
• 平均质量: 516.65438
• 单一同位素质量: 516.2195119
• SMILES: N1([C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(cc1)OC)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccc(c(c1)C)OC)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C29H32N4O3S/c1-20-14-21(7-12-27(20)36-3)17-33-19-25(37-24-10-8-23(35-2)9-11-24)15-26(33)29(34)30-16-22-18-32-13-5-4-6-28(32)31-22/h4-14,18,25-26H,15-17,19H2,1-3H3,(H,30,34)/t25-,26+/m1/s1
• InChIKey: JHLORBGUEDYLKQ-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.312374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6569691
• LogD (pH = 7.4): 3.6068547
• Log P: 3.9042733
• 摩尔折射率: 148.6758 cm^3
• 极化性: 57.210648 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.81
• LOG S: -5.74
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 7