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

• ChemBase编号: 837551
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)C(=O)c1cc(ccc1)C)C(=O)O
• Canonical SMILES: Cc1cccc(c1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C18H23N3O4/c1-12-5-4-6-13(7-12)15(22)20-8-14-9-21(17(25)19(2)3)11-18(14,10-20)16(23)24/h4-7,14H,8-11H2,1-3H3,(H,23,24)/t14-,18-/m0/s1
• InChIKey: CQFZVBLSALDJTO-KSSFIOAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.167985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9668122
• LogD (pH = 7.4): -2.6727612
• Log P: 0.3822277
• 摩尔折射率: 92.3819 cm^3
• 极化性: 34.80712 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.27
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 2