(4aR,8aR)-2-methanesulfonyl-7-[2-(6-methylpyridin-2-yl)ethyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 426079
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)CCc1nc(ccc1)C)O)C
• Canonical SMILES: Cc1cccc(n1)CCN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C17H27N3O3S/c1-14-4-3-5-16(18-14)6-9-19-10-7-17(21)8-11-20(24(2,22)23)13-15(17)12-19/h3-5,15,21H,6-13H2,1-2H3/t15-,17-/m1/s1
• InChIKey: ZNABRNORBZIPOB-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-methanesulfonyl-7-[2-(6-methylpyridin-2-yl)ethyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-methanesulfonyl-7-[2-(6-methylpyridin-2-yl)ethyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-[2-(6-methylpyridin-2-yl)ethyl]-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• LogD (pH = 5.5): -3.3949273
• LogD (pH = 7.4): -1.60868
• Log P: -0.98850816
• 摩尔折射率: 93.3061 cm^3
• 极化性: 37.39397 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.385361
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 0.27
• LOG S: -1.01
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1