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

• ChemBase编号: 528669
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)C(=O)c1cc2c(cc1)cccc2)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccc2c(c1)cccc2)C(=O)O)N(C)C
• InChI: InChI=1S/C21H23N3O4/c1-22(2)20(28)24-11-17-10-23(12-21(17,13-24)19(26)27)18(25)16-8-7-14-5-3-4-6-15(14)9-16/h3-9,17H,10-13H2,1-2H3,(H,26,27)/t17-,21-/m0/s1
• InChIKey: UZYRCSHDCOVXEV-UWJYYQICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.14517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.51243293
• LogD (pH = 7.4): -2.2117257
• Log P: 0.85828304
• 摩尔折射率: 103.7909 cm^3
• 极化性: 40.48299 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: 1.41
• LOG S: -3.19
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 2