(3aS,7aR)-5-methyl-2-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 454462
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: [C@]12(CN(C(=O)c3scc4c3CCCC4)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1scc2c1CCCC2)C(=O)O
• InChI: InChI=1S/C18H24N2O3S/c1-19-7-6-13-8-20(11-18(13,10-19)17(22)23)16(21)15-14-5-3-2-4-12(14)9-24-15/h9,13H,2-8,10-11H2,1H3,(H,22,23)/t13-,18-/m0/s1
• InChIKey: GFURQIKQMOTXTG-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-5-methyl-2-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-5-methyl-2-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-5-methyl-2-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7376976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43739077
• LogD (pH = 7.4): -0.4373539
• Log P: -0.43334606
• 摩尔折射率: 93.6713 cm^3
• 极化性: 35.50696 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.98
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2