(3aS,6aS)-2-(dimethylcarbamoyl)-5-(2-methyl-1-benzofuran-5-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 341822
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)C(=O)c1cc2cc(oc2cc1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccc2c(c1)cc(o2)C)C(=O)O)N(C)C
• InChI: InChI=1S/C20H23N3O5/c1-12-6-14-7-13(4-5-16(14)28-12)17(24)22-8-15-9-23(19(27)21(2)3)11-20(15,10-22)18(25)26/h4-7,15H,8-11H2,1-3H3,(H,25,26)/t15-,20-/m0/s1
• InChIKey: FCNSZRFJNRWSCE-YWZLYKJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.500013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.81261253
• LogD (pH = 7.4): -2.581483
• Log P: 0.22749102
• 摩尔折射率: 101.3315 cm^3
• 极化性: 39.167194 Å^3
• 极化表面积: 94.3 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: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.94
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 2