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

• ChemBase编号: 836194
• 分子式: C16H22N2O3S2
• 平均质量: 354.48748
• 单一同位素质量: 354.10718457
• SMILES: [C@]12(CN(C(=O)c3sc(cc3)SCC)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CCSc1ccc(s1)C(=O)N1C[C@H]2[C@@](C1)(CN(CC2)C)C(=O)O
• InChI: InChI=1S/C16H22N2O3S2/c1-3-22-13-5-4-12(23-13)14(19)18-8-11-6-7-17(2)9-16(11,10-18)15(20)21/h4-5,11H,3,6-10H2,1-2H3,(H,20,21)/t11-,16-/m0/s1
• InChIKey: VMHJKIAXHHJSPX-ZBEGNZNMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2881465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.84062415
• LogD (pH = 7.4): -0.8447289
• Log P: -0.83929133
• 摩尔折射率: 92.9057 cm^3
• 极化性: 35.78799 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.77
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4