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

• ChemBase编号: 827257
• 分子式: C16H20N2O4S
• 平均质量: 336.406
• 单一同位素质量: 336.11437813
• SMILES: [C@]12(CN(C(=O)c3sc(cc3)C(=O)C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccc(s1)C(=O)C)C(=O)O
• InChI: InChI=1S/C16H20N2O4S/c1-10(19)12-3-4-13(23-12)14(20)18-7-11-5-6-17(2)8-16(11,9-18)15(21)22/h3-4,11H,5-9H2,1-2H3,(H,21,22)/t11-,16-/m0/s1
• InChIKey: DPDXLHQXOOPTNX-ZBEGNZNMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1310794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1940823
• LogD (pH = 7.4): -2.224157
• Log P: -2.1939442
• 摩尔折射率: 86.376 cm^3
• 极化性: 32.843952 Å^3
• 极化表面积: 77.92 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: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.14
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3