2-(5-ethylpyrimidin-2-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 463719
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(c2ncc(cn2)CC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1ncc(cn1)CC
• InChI: InChI=1S/C17H26N4O2/c1-3-14-11-18-16(19-12-14)21-8-6-17(13-21)5-4-7-20(15(17)22)9-10-23-2/h11-12H,3-10,13H2,1-2H3
• InChIKey: NZVSXENGDAWWOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-ethylpyrimidin-2-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5-ethylpyrimidin-2-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(5-ethylpyrimidin-2-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6981847
• LogD (pH = 7.4): 1.6994724
• Log P: 1.6994889
• 摩尔折射率: 90.3955 cm^3
• 极化性: 34.000015 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.35
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5