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

• ChemBase编号: 659852
• 分子式: C30H34N4O4S
• 平均质量: 546.68036
• 单一同位素质量: 546.23007659
• SMILES: N1([C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccc(c(c1OC)C)OC)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C30H34N4O4S/c1-20-27(37-3)13-8-21(29(20)38-4)17-34-19-25(39-24-11-9-23(36-2)10-12-24)15-26(34)30(35)31-16-22-18-33-14-6-5-7-28(33)32-22/h5-14,18,25-26H,15-17,19H2,1-4H3,(H,31,35)/t25-,26+/m1/s1
• InChIKey: YBRPPCGQSSBHBM-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.227746
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8636947
• LogD (pH = 7.4): 3.5935874
• Log P: 3.746602
• 摩尔折射率: 155.139 cm^3
• 极化性: 59.728085 Å^3
• 极化表面积: 77.33 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.9
• LOG S: -5.78
• 极化表面积: 77.33 Å^2
• 可自由旋转的化学键: 7