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

• ChemBase编号: 858122
• 分子式: C14H20F4N2O4
• 平均质量: 356.3132128
• 单一同位素质量: 356.13592001
• SMILES: [C@]12(CN(C(=O)COCC(C(F)F)(F)F)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)COCC(C(F)F)(F)F)C(=O)O
• InChI: InChI=1S/C14H20F4N2O4/c1-19-3-2-9-4-20(7-13(9,6-19)12(22)23)10(21)5-24-8-14(17,18)11(15)16/h9,11H,2-8H2,1H3,(H,22,23)/t9-,13-/m0/s1
• InChIKey: SUXAMUCYEPQUQK-ZANVPECISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4759374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6628916
• LogD (pH = 7.4): -2.664719
• Log P: -2.6607177
• 摩尔折射率: 74.3105 cm^3
• 极化性: 28.47233 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.85
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6