(4aR,8aR)-2-methanesulfonyl-7-[(3-methylquinoxalin-2-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 597073
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1nc2c(nc1C)cccc2)O)C
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C19H26N4O3S/c1-14-18(21-17-6-4-3-5-16(17)20-14)13-22-9-7-19(24)8-10-23(27(2,25)26)12-15(19)11-22/h3-6,15,24H,7-13H2,1-2H3/t15-,19-/m1/s1
• InChIKey: MSTHOPMOBIFYTP-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-methanesulfonyl-7-[(3-methylquinoxalin-2-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-methanesulfonyl-7-[(3-methylquinoxalin-2-yl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-[(3-methylquinoxalin-2-yl)methyl]-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.385324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1519766
• LogD (pH = 7.4): -0.8162327
• Log P: -0.6820159
• 摩尔折射率: 102.156 cm^3
• 极化性: 42.230045 Å^3
• 极化表面积: 86.63 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: 6
• 质子供体: 1
• Log P: 0.32
• LOG S: -2.62
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 2