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

• ChemBase编号: 461960
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: [C@]12(CN(C(=O)CSCc3cc(cc(c3)C)C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)CSCc1cc(C)cc(c1)C)C(=O)O
• InChI: InChI=1S/C20H28N2O3S/c1-14-6-15(2)8-16(7-14)10-26-11-18(23)22-9-17-4-5-21(3)12-20(17,13-22)19(24)25/h6-8,17H,4-5,9-13H2,1-3H3,(H,24,25)/t17-,20-/m0/s1
• InChIKey: IBHOPIPMKPQZDZ-PXNSSMCTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.35628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39421356
• LogD (pH = 7.4): -0.39684463
• Log P: -0.39259505
• 摩尔折射率: 105.8531 cm^3
• 极化性: 40.81165 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.78
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5