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

• ChemBase编号: 707209
• 分子式: C21H24N2O3S
• 平均质量: 384.49186
• 单一同位素质量: 384.15076364
• SMILES: c1(C(=O)N2C[C@@]3([C@H](C2)CCN(C3)C)C(=O)O)c(c(sc1)C)c1ccccc1
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1csc(c1c1ccccc1)C)C(=O)O
• InChI: InChI=1S/C21H24N2O3S/c1-14-18(15-6-4-3-5-7-15)17(11-27-14)19(24)23-10-16-8-9-22(2)12-21(16,13-23)20(25)26/h3-7,11,16H,8-10,12-13H2,1-2H3,(H,25,26)/t16-,21-/m0/s1
• InChIKey: NGOFPUWFJYYIIM-KKSFZXQISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.868892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2699856
• LogD (pH = 7.4): 0.27225423
• Log P: 0.2757144
• 摩尔折射率: 106.5975 cm^3
• 极化性: 41.68219 Å^3
• 极化表面积: 60.85 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: 2.65
• LOG S: -4.27
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3