(3aS,7aR)-2-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 470857
• 分子式: C17H20F4N2O2
• 平均质量: 360.3465128
• 单一同位素质量: 360.14609077
• SMILES: [C@@]12([C@H](CN(C1)Cc1c(cc(C(F)(F)F)cc1)F)CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)Cc1ccc(cc1F)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C17H20F4N2O2/c1-22-5-4-13-8-23(10-16(13,9-22)15(24)25)7-11-2-3-12(6-14(11)18)17(19,20)21/h2-3,6,13H,4-5,7-10H2,1H3,(H,24,25)/t13-,16-/m0/s1
• InChIKey: RHUVQFKLKBUBMX-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-2-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-2-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-5-methyl-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-2-[2-fluoro-4-(trifluoromethyl)benzyl]-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5305295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0368133
• LogD (pH = 7.4): -0.440273
• Log P: -0.18699749
• 摩尔折射率: 85.1602 cm^3
• 极化性: 31.735788 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -6.13
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4