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

• ChemBase编号: 749576
• 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)CC1CCC1)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O
• InChI: InChI=1S/C19H22ClFN2O3/c20-16-6-14(21)4-5-15(16)17(24)23-9-13-8-22(7-12-2-1-3-12)10-19(13,11-23)18(25)26/h4-6,12-13H,1-3,7-11H2,(H,25,26)/t13-,19-/m1/s1
• InChIKey: SYPVPDBMUWCMDD-BFUOFWGJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.118443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23229405
• LogD (pH = 7.4): -0.23128429
• Log P: -0.23102894
• 摩尔折射率: 96.1636 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.25
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4