(3aS,6aS)-2-[(4-chlorophenyl)methyl]-5-cyclopentanecarbonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 776691
• 分子式: C20H25ClN2O3
• 平均质量: 376.8771
• 单一同位素质量: 376.15537035
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)Cc1ccc(Cl)cc1)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCCC1)C(=O)O
• InChI: InChI=1S/C20H25ClN2O3/c21-17-7-5-14(6-8-17)9-22-10-16-11-23(13-20(16,12-22)19(25)26)18(24)15-3-1-2-4-15/h5-8,15-16H,1-4,9-13H2,(H,25,26)/t16-,20-/m0/s1
• InChIKey: ZIMPWPMKOLLZJP-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(4-chlorophenyl)methyl]-5-cyclopentanecarbonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(4-chlorophenyl)methyl]-5-cyclopentanecarbonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(4-chlorobenzyl)-5-(cyclopentylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4471548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.05611901
• LogD (pH = 7.4): -0.07534106
• Log P: -0.054581784
• 摩尔折射率: 99.9475 cm^3
• 极化性: 39.058365 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: 3.18
• LOG S: -4.66
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4