(3aS,6aS)-2-(2-methoxyethyl)-5-{[4-(trifluoromethyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 405436
• 分子式: C18H23F3N2O3
• 平均质量: 372.3820296
• 单一同位素质量: 372.16607727
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccc(C(F)(F)F)cc1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(cc1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C18H23F3N2O3/c1-26-7-6-22-9-15-10-23(12-17(15,11-22)16(24)25)8-13-2-4-14(5-3-13)18(19,20)21/h2-5,15H,6-12H2,1H3,(H,24,25)/t15-,17-/m1/s1
• InChIKey: BNQFQOLHIUEJNU-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(2-methoxyethyl)-5-{[4-(trifluoromethyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(2-methoxyethyl)-5-{[4-(trifluoromethyl)phenyl]methyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(2-methoxyethyl)-5-[4-(trifluoromethyl)benzyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5879097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8185244
• LogD (pH = 7.4): -1.1429936
• Log P: -0.76879394
• 摩尔折射率: 91.2875 cm^3
• 极化性: 34.502087 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -5.69
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7