(3aS,6aS)-2-(dimethylcarbamoyl)-5-[2-(3-methoxyphenyl)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 508271
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)C(=O)Cc1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C19H25N3O5/c1-20(2)18(26)22-10-14-9-21(11-19(14,12-22)17(24)25)16(23)8-13-5-4-6-15(7-13)27-3/h4-7,14H,8-12H2,1-3H3,(H,24,25)/t14-,19-/m0/s1
• InChIKey: NNFWLAHBJZQSFZ-LIRRHRJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9971366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8209391
• LogD (pH = 7.4): -3.4694145
• Log P: -0.30869958
• 摩尔折射率: 97.8553 cm^3
• 极化性: 37.633766 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.88
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 4