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

• ChemBase编号: 551064
• 分子式: C17H19ClFN3O4
• 平均质量: 383.8018632
• 单一同位素质量: 383.104812
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C(=O)c1c(cc(cc1)Cl)F)C2)C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C17H19ClFN3O4/c1-20(2)16(26)22-7-10-6-21(8-17(10,9-22)15(24)25)14(23)12-4-3-11(18)5-13(12)19/h3-5,10H,6-9H2,1-2H3,(H,24,25)/t10-,17-/m0/s1
• InChIKey: ZMDHVPWIJKBJTE-BTDLBPIBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9295044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.96172684
• LogD (pH = 7.4): -2.5825508
• Log P: 0.6155529
• 摩尔折射率: 92.3619 cm^3
• 极化性: 34.776115 Å^3
• 极化表面积: 81.16 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: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.42
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 2