(5S)-5-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrrolidin-2-one

• ChemBase编号: 626149
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)[C@H]1NC(=O)CC1)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C18H20N4O3/c1-25-12-4-2-3-11(9-12)17-20-13-7-8-22(10-15(13)21-17)18(24)14-5-6-16(23)19-14/h2-4,9,14H,5-8,10H2,1H3,(H,19,23)(H,20,21)/t14-/m0/s1
• InChIKey: YATLRYWNQIKAHF-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrrolidin-2-one
• IUPAC传统名: (5S)-5-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrrolidin-2-one
• 别名: (5S)-5-{[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 11.093585
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17984743
• LogD (pH = 7.4): 0.032840285
• Log P: 0.036501948
• 摩尔折射率: 101.6109 cm^3
• 极化性: 35.627995 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.47
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 3