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

• ChemBase编号: 653497
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(N2C[C@H]3[C@H](N(C(=O)CC3)CCCO)CC2)nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCCO)C
• InChI: InChI=1S/C19H30N4O2/c1-3-5-15-12-20-14(2)21-19(15)22-10-8-17-16(13-22)6-7-18(25)23(17)9-4-11-24/h12,16-17,24H,3-11,13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: IMDMNHZJPDAQHJ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0362982
• LogD (pH = 7.4): 1.6724212
• Log P: 1.6919569
• 摩尔折射率: 99.8521 cm^3
• 极化性: 37.52448 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.96
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6