(4aS,8aR)-6-{2-[4-(methylsulfanyl)phenyl]acetyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 787236
• 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)Cc3ccc(SC)cc3)CC[C@H]1NCCC2)C(=O)O
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O
• InChI: InChI=1S/C18H24N2O3S/c1-24-14-5-3-13(4-6-14)11-16(21)20-10-7-15-18(12-20,17(22)23)8-2-9-19-15/h3-6,15,19H,2,7-12H2,1H3,(H,22,23)/t15-,18+/m1/s1
• InChIKey: ZUHCDMIQGHUCCU-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{2-[4-(methylsulfanyl)phenyl]acetyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-{2-[4-(methylsulfanyl)phenyl]acetyl}-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-{[4-(methylthio)phenyl]acetyl}octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.414177
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8165956
• LogD (pH = 7.4): -0.8141793
• Log P: -0.81393576
• 摩尔折射率: 95.2424 cm^3
• 极化性: 37.262726 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.28
• LOG S: -3.69
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4