(3aR,6aR)-2-methyl-5-[4-(2-oxopyrrolidin-1-yl)benzoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 724858
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1ccc(N3C(=O)CCC3)cc1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccc(cc1)N1CCCC1=O)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-20-9-14-10-21(12-19(14,11-20)18(25)26)17(24)13-4-6-15(7-5-13)22-8-2-3-16(22)23/h4-7,14H,2-3,8-12H2,1H3,(H,25,26)/t14-,19-/m1/s1
• InChIKey: ITCVDNQWRHSKPI-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-methyl-5-[4-(2-oxopyrrolidin-1-yl)benzoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-methyl-5-[4-(2-oxopyrrolidin-1-yl)benzoyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-methyl-5-[4-(2-oxo-1-pyrrolidinyl)benzoyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9813375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8746917
• LogD (pH = 7.4): -2.877478
• Log P: -2.8740535
• 摩尔折射率: 95.4736 cm^3
• 极化性: 36.35876 Å^3
• 极化表面积: 81.16 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: 5
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.94
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3