(4aS,8aR)-1-(3-hydroxypropyl)-6-(2-methoxypyrimidine-5-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 579382
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cnc(nc3)OC)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cnc(nc1)OC
• InChI: InChI=1S/C17H24N4O4/c1-25-17-18-9-13(10-19-17)16(24)20-7-5-14-12(11-20)3-4-15(23)21(14)6-2-8-22/h9-10,12,14,22H,2-8,11H2,1H3/t12-,14+/m0/s1
• InChIKey: AFSURUMRPMZLIM-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-hydroxypropyl)-6-(2-methoxypyrimidine-5-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-hydroxypropyl)-6-(2-methoxypyrimidine-5-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-hydroxypropyl)-6-[(2-methoxypyrimidin-5-yl)carbonyl]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): -1.2360351
• LogD (pH = 7.4): -1.2360344
• Log P: -1.2360343
• 摩尔折射率: 91.5234 cm^3
• 极化性: 34.627678 Å^3
• 极化表面积: 95.86 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: 6
• 质子供体: 1
• Log P: -1.34
• LOG S: -1.91
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 5