(4aS,8aR)-1-(3-methoxypropyl)-6-(5-propylpyrimidin-4-yl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 357399
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1([C@H]2[C@H](CN(c3ncncc3CCC)CC2)CCC1=O)CCCOC
• Canonical SMILES: CCCc1cncnc1N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCCOC
• InChI: InChI=1S/C19H30N4O2/c1-3-5-15-12-20-14-21-19(15)22-10-8-17-16(13-22)6-7-18(24)23(17)9-4-11-25-2/h12,14,16-17H,3-11,13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: KJAXEYBKYYPLPJ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-methoxypropyl)-6-(5-propylpyrimidin-4-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-methoxypropyl)-6-(5-propylpyrimidin-4-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methoxypropyl)-6-(5-propylpyrimidin-4-yl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5548376
• LogD (pH = 7.4): 1.690975
• Log P: 1.6930451
• 摩尔折射率: 99.9789 cm^3
• 极化性: 37.671787 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.26
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7