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

• ChemBase编号: 517869
• 分子式: C17H21ClFN3O3
• 平均质量: 369.8183432
• 单一同位素质量: 369.12554745
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1c(cc(cc1)F)Cl)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C17H21ClFN3O3/c1-20(2)16(25)22-8-12-7-21(9-17(12,10-22)15(23)24)6-11-3-4-13(19)5-14(11)18/h3-5,12H,6-10H2,1-2H3,(H,23,24)/t12-,17-/m0/s1
• InChIKey: VFVQUUMQHUUNLA-SJCJKPOMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2519178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4585482
• LogD (pH = 7.4): -1.5368129
• Log P: -1.4596648
• 摩尔折射率: 92.0328 cm^3
• 极化性: 35.18504 Å^3
• 极化表面积: 64.09 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: 1.76
• LOG S: -3.4
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3