(4aR,8aR)-2-methanesulfonyl-7-{[4-(methylsulfanyl)phenyl]methyl}-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 576426
• 分子式: C17H26N2O3S2
• 平均质量: 370.52994
• 单一同位素质量: 370.1384847
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1ccc(SC)cc1)O)C
• Canonical SMILES: CSc1ccc(cc1)CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C17H26N2O3S2/c1-23-16-5-3-14(4-6-16)11-18-9-7-17(20)8-10-19(24(2,21)22)13-15(17)12-18/h3-6,15,20H,7-13H2,1-2H3/t15-,17-/m1/s1
• InChIKey: PQKKZIHOJUUMFA-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-methanesulfonyl-7-{[4-(methylsulfanyl)phenyl]methyl}-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-methanesulfonyl-7-{[4-(methylsulfanyl)phenyl]methyl}-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(methylsulfonyl)-7-[4-(methylthio)benzyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.385326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6844355
• LogD (pH = 7.4): -0.008193943
• Log P: 0.4075266
• 摩尔折射率: 99.4532 cm^3
• 极化性: 39.630905 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.98
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3