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

• ChemBase编号: 448591
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: N1([C@H]2[C@H](CN(c3cc(ncn3)OC)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ncnc(c1)OC
• InChI: InChI=1S/C16H24N4O3/c1-23-15-9-14(17-11-18-15)19-7-5-13-12(10-19)3-4-16(22)20(13)6-2-8-21/h9,11-13,21H,2-8,10H2,1H3/t12-,13+/m0/s1
• InChIKey: FMUNYDATCFRKHS-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.014218981
• LogD (pH = 7.4): 0.08319029
• Log P: 0.08414614
• 摩尔折射率: 87.7612 cm^3
• 极化性: 32.872814 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.91
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5