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

• ChemBase编号: 729259
• 分子式: C17H29N3O4
• 平均质量: 339.42986
• 单一同位素质量: 339.21580642
• SMILES: [C@]12(CN(C(=O)C(N3CCOCC3)(C)C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)C(N1CCOCC1)(C)C)C(=O)O
• InChI: InChI=1S/C17H29N3O4/c1-16(2,20-6-8-24-9-7-20)14(21)19-10-13-4-5-18(3)11-17(13,12-19)15(22)23/h13H,4-12H2,1-3H3,(H,22,23)/t13-,17-/m0/s1
• InChIKey: AZWTWEZJJVXROI-GUYCJALGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.464491
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.726488
• LogD (pH = 7.4): -3.0070412
• Log P: -3.0040734
• 摩尔折射率: 90.3394 cm^3
• 极化性: 35.365902 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.14
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 3