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

• ChemBase编号: 380412
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)C(=O)c1ccc(SC)cc1)C(=O)O
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C18H23N3O4S/c1-19(2)17(25)21-9-13-8-20(10-18(13,11-21)16(23)24)15(22)12-4-6-14(26-3)7-5-12/h4-7,13H,8-11H2,1-3H3,(H,23,24)/t13-,18-/m0/s1
• InChIKey: KRPJUDKPSVSURZ-UGSOOPFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.912554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0965892
• LogD (pH = 7.4): -2.7100449
• Log P: 0.49702343
• 摩尔折射率: 100.0996 cm^3
• 极化性: 37.92946 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.83
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3