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

• ChemBase编号: 630162
• 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)CCCN
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCCN
• InChI: InChI=1S/C19H31N5O/c1-3-5-16-12-18(22-14(2)21-16)23-11-8-17-15(13-23)6-7-19(25)24(17)10-4-9-20/h12,15,17H,3-11,13,20H2,1-2H3/t15-,17+/m0/s1
• InChIKey: QHAGXXZFRQOCFN-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-aminopropyl)-6-(2-methyl-6-propylpyrimidin-4-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-aminopropyl)-6-(2-methyl-6-propylpyrimidin-4-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-aminopropyl)-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): -2.9542193
• LogD (pH = 7.4): -0.89551485
• Log P: 1.5145644
• 摩尔折射率: 101.0858 cm^3
• 极化性: 38.420177 Å^3
• 极化表面积: 75.35 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: 1.5
• LOG S: -3.0
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 6