(4aR,8aR)-2-(7,8-dimethylquinolin-4-yl)-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 438982
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@](CCN(c3c4c(c(c(cc4)C)C)ncc3)C2)(CC1)O)C
• Canonical SMILES: Cc1ccc2c(c1C)nccc2N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C20H27N3O3S/c1-14-4-5-17-18(6-9-21-19(17)15(14)2)22-10-7-20(24)8-11-23(27(3,25)26)13-16(20)12-22/h4-6,9,16,24H,7-8,10-13H2,1-3H3/t16-,20-/m1/s1
• InChIKey: TWLZIGNZDWHFMG-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.383945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20123698
• LogD (pH = 7.4): 0.22196326
• Log P: 1.130454
• 摩尔折射率: 106.5839 cm^3
• 极化性: 42.64444 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.17
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 1