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

• ChemBase编号: 723963
• 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)CCCOc3ccccc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)CCCOc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-20-10-9-15-12-21(14-19(15,13-20)18(23)24)17(22)8-5-11-25-16-6-3-2-4-7-16/h2-4,6-7,15H,5,8-14H2,1H3,(H,23,24)/t15-,19-/m0/s1
• InChIKey: DJHONKVJAPEIGW-KXBFYZLASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3151002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.612628
• LogD (pH = 7.4): -1.6154885
• Log P: -1.6111681
• 摩尔折射率: 94.0452 cm^3
• 极化性: 36.751766 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: 2.16
• LOG S: -3.57
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6