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

• ChemBase编号: 663041
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: [C@]12(CN(C(=O)c3c(N4CCCC4)cccc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccccc1N1CCCC1)C(=O)O
• InChI: InChI=1S/C20H27N3O3/c1-21-11-8-15-12-23(14-20(15,13-21)19(25)26)18(24)16-6-2-3-7-17(16)22-9-4-5-10-22/h2-3,6-7,15H,4-5,8-14H2,1H3,(H,25,26)/t15-,20-/m0/s1
• InChIKey: MDTAKEDVTWIHON-YWZLYKJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.43014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2881985
• LogD (pH = 7.4): -1.2902559
• Log P: -1.2861224
• 摩尔折射率: 101.2688 cm^3
• 极化性: 38.105957 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.34
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3