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

• ChemBase编号: 583366
• 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(c3nc(nc(c3)CC)C)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1cc(CC)nc(n1)C
• InChI: InChI=1S/C19H30N4O2/c1-3-16-12-18(21-14(2)20-16)22-10-8-17-15(13-22)6-7-19(25)23(17)9-4-5-11-24/h12,15,17,24H,3-11,13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: TVMKGRCKNHYCFT-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.523243 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.972544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3419326
• LogD (pH = 7.4): 1.5705339
• Log P: 1.6769131
• 摩尔折射率: 99.4719 cm^3

Provided by Chembridge

• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.76