9-(5-ethyl-2-methylpyrimidin-4-yl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 426299
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(nc(ncc1CC)C)N1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCC1=O)CCN(CC2)c1nc(C)ncc1CC
• InChI: InChI=1S/C20H32N4O2/c1-4-17-14-21-16(2)22-19(17)23-11-8-20(9-12-23)7-6-18(25)24(15-20)10-5-13-26-3/h14H,4-13,15H2,1-3H3
• InChIKey: LZXRFSLTCBDUKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-ethyl-2-methylpyrimidin-4-yl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-ethyl-2-methylpyrimidin-4-yl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-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): 1.5621555
• LogD (pH = 7.4): 2.205479
• Log P: 2.225512
• 摩尔折射率: 104.802 cm^3
• 极化性: 39.43466 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