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

• ChemBase编号: 738522
• 分子式: C17H20F4N2O3
• 平均质量: 376.3459128
• 单一同位素质量: 376.14100539
• SMILES: [C@]12([C@@H](CN(C1)Cc1c(cc(C(F)(F)F)cc1)F)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(cc1F)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C17H20F4N2O3/c18-14-5-12(17(19,20)21)2-1-11(14)6-23-8-13-7-22(3-4-24)9-16(13,10-23)15(25)26/h1-2,5,13,24H,3-4,6-10H2,(H,25,26)/t13-,16-/m1/s1
• InChIKey: XFCMQTNWELVJJF-CZUORRHYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 32.442795 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 2.418262
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6373768
• LogD (pH = 7.4): -1.3476961
• Log P: -1.2661695
• 摩尔折射率: 86.7527 cm^3

Provided by Chembridge

• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 1.88
• LOG S: -5.62