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

• ChemBase编号: 472715
• 分子式: C19H24ClN3O4
• 平均质量: 393.86456
• 单一同位素质量: 393.14553394
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)C(=O)CCc1ccc(Cl)cc1)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)CCC(=O)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C19H24ClN3O4/c1-21(2)18(27)23-10-14-9-22(11-19(14,12-23)17(25)26)16(24)8-5-13-3-6-15(20)7-4-13/h3-4,6-7,14H,5,8-12H2,1-2H3,(H,25,26)/t14-,19-/m0/s1
• InChIKey: HLSBTJWAYZKRBM-LIRRHRJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1412544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47685632
• LogD (pH = 7.4): -2.1749752
• Log P: 0.89758503
• 摩尔折射率: 100.7979 cm^3
• 极化性: 38.83849 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -4.03
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4