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

• ChemBase编号: 835086
• 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)Cc1c(ccc(c1)F)Cl)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)CN1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O)Cl
• InChI: InChI=1S/C19H24ClFN2O2/c20-17-5-4-16(21)6-14(17)8-23-10-15-9-22(7-13-2-1-3-13)11-19(15,12-23)18(24)25/h4-6,13,15H,1-3,7-12H2,(H,24,25)/t15-,19-/m1/s1
• InChIKey: XAOQURGWOJEMRF-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.659521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6902293
• LogD (pH = 7.4): 0.3527579
• Log P: 0.4065339
• 摩尔折射率: 95.8345 cm^3
• 极化性: 37.20748 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.74
• LOG S: -7.14
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5