9-(6-ethyl-2-methylpyrimidin-4-yl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 747087
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(nc(nc(c1)CC)C)N1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)c2cc(CC)nc(n2)C)CCC1=O
• InChI: InChI=1S/C20H32N4O2/c1-4-17-14-18(22-16(2)21-17)23-11-8-20(9-12-23)7-6-19(25)24(15-20)10-5-13-26-3/h14H,4-13,15H2,1-3H3
• InChIKey: KJAQXSHHWNCZFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(6-ethyl-2-methylpyrimidin-4-yl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(6-ethyl-2-methylpyrimidin-4-yl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(6-ethyl-2-methylpyrimidin-4-yl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8178152
• LogD (pH = 7.4): 2.0481024
• Log P: 2.1551635
• 摩尔折射率: 104.3782 cm^3
• 极化性: 39.433292 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 1.81
• LOG S: -3.37
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6