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

• ChemBase编号: 831447
• 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(C(=O)c3c(cc(cc3)F)Cl)C1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H22ClFN2O3/c20-16-7-13(21)5-6-15(16)17(24)23-9-12-8-22(14-3-1-2-4-14)10-19(12,11-23)18(25)26/h5-7,12,14H,1-4,8-11H2,(H,25,26)/t12-,19-/m0/s1
• InChIKey: XCSIIZWDVKJCIY-BUXKBTBVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.111134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1027693
• LogD (pH = 7.4): -0.10137221
• Log P: -0.101367414
• 摩尔折射率: 96.0338 cm^3
• 极化性: 36.77538 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: 2.69
• LOG S: -4.27
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3