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

• ChemBase编号: 711784
• 分子式: C19H22ClFN2O3
• 平均质量: 380.8409832
• 单一同位素质量: 380.13029847
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1cc(c(cc1)Cl)F)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C(=O)c1ccc(c(c1)F)Cl)C1CCCC1
• InChI: InChI=1S/C19H22ClFN2O3/c20-15-6-5-12(7-16(15)21)17(24)23-9-13-8-22(14-3-1-2-4-14)10-19(13,11-23)18(25)26/h5-7,13-14H,1-4,8-11H2,(H,25,26)/t13-,19-/m0/s1
• InChIKey: JQXMBIKKRJNYKB-DJJJIMSYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1042676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.102746606
• LogD (pH = 7.4): -0.101370916
• Log P: -0.101366475
• 摩尔折射率: 96.0338 cm^3
• 极化性: 36.784348 Å^3
• 极化表面积: 60.85 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: 2.93
• LOG S: -4.48
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3