(4aS,8aR)-6-(2-fluorobenzoyl)-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 419128
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: C(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCCCO)CC1)c1c(F)cccc1
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccccc1F
• InChI: InChI=1S/C19H25FN2O3/c20-16-6-2-1-5-15(16)19(25)21-11-9-17-14(13-21)7-8-18(24)22(17)10-3-4-12-23/h1-2,5-6,14,17,23H,3-4,7-13H2/t14-,17+/m0/s1
• InChIKey: CBKUDZBUTGEJIJ-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-fluorobenzoyl)-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-fluorobenzoyl)-1-(4-hydroxybutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(2-fluorobenzoyl)-1-(4-hydroxybutyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8264254
• LogD (pH = 7.4): 0.82642585
• Log P: 0.82642585
• 摩尔折射率: 93.3109 cm^3
• 极化性: 35.34354 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.09
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5