2-(5,6-dimethylpyrimidin-4-yl)-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 509808
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C12(C(=O)N(CCCOC)CCC2)CN(c2c(c(ncn2)C)C)CC1
• Canonical SMILES: COCCCN1CCCC2(C1=O)CCN(C2)c1ncnc(c1C)C
• InChI: InChI=1S/C18H28N4O2/c1-14-15(2)19-13-20-16(14)22-10-7-18(12-22)6-4-8-21(17(18)23)9-5-11-24-3/h13H,4-12H2,1-3H3
• InChIKey: WUMXFGOQUUQVLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,6-dimethylpyrimidin-4-yl)-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5,6-dimethylpyrimidin-4-yl)-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(5,6-dimethylpyrimidin-4-yl)-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.89249736
• LogD (pH = 7.4): 1.3511682
• Log P: 1.3619217
• 摩尔折射率: 95.6189 cm^3
• 极化性: 35.75787 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 1.16
• LOG S: -2.62
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4