(4aS,8aR)-1-(3-methoxypropyl)-6-[(2-methoxypyrimidin-5-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 712129
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1([C@H]2[C@H](CN(Cc3cnc(nc3)OC)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cnc(nc1)OC
• InChI: InChI=1S/C18H28N4O3/c1-24-9-3-7-22-16-6-8-21(13-15(16)4-5-17(22)23)12-14-10-19-18(25-2)20-11-14/h10-11,15-16H,3-9,12-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: XQRKQOAOONVEFW-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.1679583
• LogD (pH = 7.4): -0.45205247
• Log P: 0.050496515
• 摩尔折射率: 95.9455 cm^3
• 极化性: 36.993774 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.08
• LOG S: -3.12
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7