(4aS,8aR)-6-(3-fluoropyridin-2-yl)-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 545372
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: N1([C@H]2[C@H](CN(c3ncccc3F)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ncccc1F
• InChI: InChI=1S/C17H24FN3O2/c18-14-4-3-8-19-17(14)20-10-7-15-13(12-20)5-6-16(23)21(15)9-1-2-11-22/h3-4,8,13,15,22H,1-2,5-7,9-12H2/t13-,15+/m0/s1
• InChIKey: XRHOWBLCENOKDK-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(3-fluoropyridin-2-yl)-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(3-fluoropyridin-2-yl)-1-(4-hydroxybutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3-fluoropyridin-2-yl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9962728
• LogD (pH = 7.4): 1.013044
• Log P: 1.0132624
• 摩尔折射率: 87.0243 cm^3
• 极化性: 32.746178 Å^3
• 极化表面积: 56.67 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: 1.12
• LOG S: -2.5
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5