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

• ChemBase编号: 527561
• 分子式: C17H20F2N2O4
• 平均质量: 354.3485064
• 单一同位素质量: 354.13911357
• SMILES: [C@]12(CN(C(=O)c3c(OC(F)F)cccc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccccc1OC(F)F)C(=O)O
• InChI: InChI=1S/C17H20F2N2O4/c1-20-7-6-11-8-21(10-17(11,9-20)15(23)24)14(22)12-4-2-3-5-13(12)25-16(18)19/h2-5,11,16H,6-10H2,1H3,(H,23,24)/t11-,17-/m0/s1
• InChIKey: SBXQPGYNSYYCOT-GTNSWQLSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.310729
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0318023
• LogD (pH = 7.4): -1.0353335
• Log P: -1.0303766
• 摩尔折射率: 85.7713 cm^3
• 极化性: 32.451523 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.7
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4