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

• ChemBase编号: 627442
• 分子式: C19H24ClFN2O2
• 平均质量: 366.8574632
• 单一同位素质量: 366.15103392
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1cc(c(cc1)Cl)F)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C1CCCC1)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C19H24ClFN2O2/c20-16-6-5-13(7-17(16)21)8-22-9-14-10-23(15-3-1-2-4-15)12-19(14,11-22)18(24)25/h5-7,14-15H,1-4,8-12H2,(H,24,25)/t14-,19-/m1/s1
• InChIKey: YOMMSEHUHFKXKV-AUUYWEPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6533258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5233107
• LogD (pH = 7.4): 0.4874195
• Log P: 0.5401836
• 摩尔折射率: 95.7047 cm^3
• 极化性: 37.23353 Å^3
• 极化表面积: 43.78 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: 3.93
• LOG S: -7.3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4