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

• ChemBase编号: 339436
• 分子式: C18H21F3N2O3
• 平均质量: 370.3661496
• 单一同位素质量: 370.1504272
• SMILES: [C@]12(CN(C(=O)Cc3cc(C(F)(F)F)ccc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)Cc1cccc(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C18H21F3N2O3/c1-22-6-5-14-9-23(11-17(14,10-22)16(25)26)15(24)8-12-3-2-4-13(7-12)18(19,20)21/h2-4,7,14H,5-6,8-11H2,1H3,(H,25,26)/t14-,17-/m0/s1
• InChIKey: RFWZBXKIGNCUPS-YOEHRIQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2248094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9427889
• LogD (pH = 7.4): -0.94608307
• Log P: -0.94162905
• 摩尔折射率: 89.3243 cm^3
• 极化性: 33.543636 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: 2.19
• LOG S: -3.77
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4