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

• ChemBase编号: 607847
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: [C@]12(CN(C(=O)c3ccc(OC(C)C)cc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccc(cc1)OC(C)C)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-13(2)25-16-6-4-14(5-7-16)17(22)21-10-15-8-9-20(3)11-19(15,12-21)18(23)24/h4-7,13,15H,8-12H2,1-3H3,(H,23,24)/t15-,19-/m0/s1
• InChIKey: JEXRUFIFIQMOFL-KXBFYZLASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9985704
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1846806
• LogD (pH = 7.4): -1.188832
• Log P: -1.1840515
• 摩尔折射率: 94.9298 cm^3
• 极化性: 36.535934 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: 2.02
• LOG S: -3.45
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4