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

• ChemBase编号: 659153
• 分子式: C20H26ClFN2O2
• 平均质量: 380.8840432
• 单一同位素质量: 380.16668398
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)CN(C2)Cc1c(cc(cc1)F)Cl)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1C[C@@H]2[C@](C1)(CN(C2)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C20H26ClFN2O2/c21-18-8-16(22)7-6-14(18)9-23-10-15-11-24(17-4-2-1-3-5-17)13-20(15,12-23)19(25)26/h6-8,15,17H,1-5,9-13H2,(H,25,26)/t15-,20-/m0/s1
• InChIKey: UUPIKTAWXOUNJI-YWZLYKJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.92907685
• Log P: 0.98483473
• 摩尔折射率: 100.3057 cm^3
• 极化性: 39.048252 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
• Acid pKa: 2.7256718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.100726105

Provided by Chembridge

• Log P: 3.95
• LOG S: -7.42
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1