(3aS,6aS)-2-(cyclopropylmethyl)-5-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 686047
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)Cc1n2c(nc1C)cccc2)C(=O)O
• Canonical SMILES: O=C1N(CC2CC2)C[C@@]2([C@H]1CN(C2)Cc1c(C)nc2n1cccc2)C(=O)O
• InChI: InChI=1S/C20H24N4O3/c1-13-16(24-7-3-2-4-17(24)21-13)10-22-9-15-18(25)23(8-14-5-6-14)12-20(15,11-22)19(26)27/h2-4,7,14-15H,5-6,8-12H2,1H3,(H,26,27)/t15-,20-/m0/s1
• InChIKey: LIEQBXAIGFSFGY-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(cyclopropylmethyl)-5-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(cyclopropylmethyl)-5-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclopropylmethyl)-5-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2422235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8038743
• LogD (pH = 7.4): -2.6056232
• Log P: -2.607211
• 摩尔折射率: 100.2329 cm^3
• 极化性: 38.2383 Å^3
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.35
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 5