(4aS,8aR)-6-(2-methyl-6-propylpyrimidin-4-yl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 463208
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: N1([C@H]2[C@H](CN(c3nc(nc(c3)CCC)C)CC2)CCC1=O)CCNC
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCNC
• InChI: InChI=1S/C19H31N5O/c1-4-5-16-12-18(22-14(2)21-16)23-10-8-17-15(13-23)6-7-19(25)24(17)11-9-20-3/h12,15,17,20H,4-11,13H2,1-3H3/t15-,17+/m0/s1
• InChIKey: IYCNXJDKZREIRW-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-methyl-6-propylpyrimidin-4-yl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-methyl-6-propylpyrimidin-4-yl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-(2-methyl-6-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: 1
• LogD (pH = 5.5): -2.7485292
• LogD (pH = 7.4): -0.40339574
• Log P: 1.8334098
• 摩尔折射率: 100.995 cm^3
• 极化性: 38.420177 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.01
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6