4-{[(4aR,8aR)-7-(dimethylsulfamoyl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]methyl}benzoic acid

• ChemBase编号: 523086
• 分子式: C18H27N3O5S
• 平均质量: 397.48908
• 单一同位素质量: 397.16714198
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1ccc(C(=O)O)cc1)O)N(C)C
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C18H27N3O5S/c1-19(2)27(25,26)21-10-8-18(24)7-9-20(12-16(18)13-21)11-14-3-5-15(6-4-14)17(22)23/h3-6,16,24H,7-13H2,1-2H3,(H,22,23)/t16-,18-/m1/s1
• InChIKey: YTMKWIOXMLZAKT-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4aR,8aR)-7-(dimethylsulfamoyl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[(4aR,8aR)-7-(dimethylsulfamoyl)-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]methyl}benzoic acid
• 别名: 4-{[(4aR*,8aR*)-7-[(dimethylamino)sulfonyl]-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7187033
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.2805896
• LogD (pH = 7.4): -3.363269
• Log P: -3.2793148
• 摩尔折射率: 102.5186 cm^3
• 极化性: 40.493366 Å^3
• 极化表面积: 101.39 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: 6
• 质子供体: 2
• Log P: -0.81
• LOG S: -2.72
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 3