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

• ChemBase编号: 546287
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: [C@]12(CN(C(=O)COc3cc(ccc3)C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)COc1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C18H24N2O4/c1-13-4-3-5-15(8-13)24-10-16(21)20-9-14-6-7-19(2)11-18(14,12-20)17(22)23/h3-5,8,14H,6-7,9-12H2,1-2H3,(H,22,23)/t14-,18-/m0/s1
• InChIKey: IPOQPMIVVFLOGZ-KSSFIOAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1742127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6245434
• LogD (pH = 7.4): -1.6280441
• Log P: -1.6235266
• 摩尔折射率: 89.632 cm^3
• 极化性: 34.839947 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: 1.72
• LOG S: -3.09
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4