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

• ChemBase编号: 374299
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)C(=O)CCC(=O)c1ccccc1)C(=O)O
• Canonical SMILES: CN(C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C(=O)CCC(=O)c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C20H25N3O5/c1-21(2)19(28)23-11-15-10-22(12-20(15,13-23)18(26)27)17(25)9-8-16(24)14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3,(H,26,27)/t15-,20-/m0/s1
• InChIKey: OAFZEMYRSBKHPH-YWZLYKJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.942143
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9713806
• LogD (pH = 7.4): -3.597582
• Log P: -0.40626633
• 摩尔折射率: 101.3806 cm^3
• 极化性: 38.852493 Å^3
• 极化表面积: 98.23 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: 1.15
• LOG S: -3.01
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 5