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

• ChemBase编号: 362608
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: [C@]12(CN(C(=O)CCCCc3ccccc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)CCCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C20H28N2O3/c1-21-12-11-17-13-22(15-20(17,14-21)19(24)25)18(23)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3,(H,24,25)/t17-,20-/m0/s1
• InChIKey: XKYQTYKWZLCFHS-PXNSSMCTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5670245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4881108
• LogD (pH = 7.4): -0.48916125
• Log P: -0.48540026
• 摩尔折射率: 97.1536 cm^3
• 极化性: 37.823307 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.26
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6