(4aR,8aR)-2-methanesulfonyl-7-[(3-phenyl-1H-pyrazol-4-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 350264
• 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(Cc1c(n[nH]c1)c1ccccc1)C2)O)C
• Canonical SMILES: O[C@]12CCN(C[C@@H]2CN(CC1)S(=O)(=O)C)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C19H26N4O3S/c1-27(25,26)23-10-8-19(24)7-9-22(13-17(19)14-23)12-16-11-20-21-18(16)15-5-3-2-4-6-15/h2-6,11,17,24H,7-10,12-14H2,1H3,(H,20,21)/t17-,19-/m1/s1
• InChIKey: LBLGOWXVLHSQTL-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1270275
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3507938
• LogD (pH = 7.4): -0.58658177
• Log P: 0.11656914
• 摩尔折射率: 105.1459 cm^3
• 极化性: 42.49266 Å^3
• 极化表面积: 89.53 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: 5
• 质子供体: 2
• Log P: 0.79
• LOG S: -1.71
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3