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

• ChemBase编号: 675795
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3ccc(cc3)F)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H25FN2O3/c20-16-6-3-14(4-7-16)19(25)21-11-9-17-15(13-21)5-8-18(24)22(17)10-1-2-12-23/h3-4,6-7,15,17,23H,1-2,5,8-13H2/t15-,17+/m0/s1
• InChIKey: XSQZRKMIUVUTJB-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(4-fluorobenzoyl)-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(4-fluorobenzoyl)-1-(4-hydroxybutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(4-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): 0.82642525
• LogD (pH = 7.4): 0.82642585
• Log P: 0.82642585
• 摩尔折射率: 93.3109 cm^3
• 极化性: 35.341427 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: 0.64
• LOG S: -2.29
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5