(3aR,6aR)-2-[4-(dimethylamino)benzoyl]-5-(2-methoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 374130
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1ccc(N(C)C)cc1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccc(cc1)N(C)C)C(=O)O
• InChI: InChI=1S/C19H27N3O4/c1-20(2)16-6-4-14(5-7-16)17(23)22-11-15-10-21(8-9-26-3)12-19(15,13-22)18(24)25/h4-7,15H,8-13H2,1-3H3,(H,24,25)/t15-,19-/m1/s1
• InChIKey: IKECAFYHQKFHKT-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5610268
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1548066
• LogD (pH = 7.4): -2.1454422
• Log P: -2.1431441
• 摩尔折射率: 100.0715 cm^3
• 极化性: 37.704433 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.24
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6