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

• ChemBase编号: 838213
• 分子式: C18H22ClN3O4
• 平均质量: 379.83798
• 单一同位素质量: 379.12988388
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)C(=O)Cc1ccc(Cl)cc1)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C18H22ClN3O4/c1-20(2)17(26)22-9-13-8-21(10-18(13,11-22)16(24)25)15(23)7-12-3-5-14(19)6-4-12/h3-6,13H,7-11H2,1-2H3,(H,24,25)/t13-,18-/m0/s1
• InChIKey: OKKQWIASEGGKRW-UGSOOPFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.114592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.94681454
• LogD (pH = 7.4): -2.6366975
• Log P: 0.45301637
• 摩尔折射率: 96.1969 cm^3
• 极化性: 37.009796 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: 1.78
• LOG S: -3.49
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3