2-(6-ethyl-5-fluoropyrimidin-4-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 570045
• 分子式: C17H25FN4O2
• 平均质量: 336.4044032
• 单一同位素质量: 336.19615428
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(c2c(c(ncn2)CC)F)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1ncnc(c1F)CC
• InChI: InChI=1S/C17H25FN4O2/c1-3-13-14(18)15(20-12-19-13)22-8-6-17(11-22)5-4-7-21(16(17)23)9-10-24-2/h12H,3-11H2,1-2H3
• InChIKey: GYQUJNIWASJBKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-ethyl-5-fluoropyrimidin-4-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(6-ethyl-5-fluoropyrimidin-4-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(6-ethyl-5-fluoropyrimidin-4-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): 1.5886561
• LogD (pH = 7.4): 1.6312072
• Log P: 1.6317784
• 摩尔折射率: 90.5556 cm^3
• 极化性: 33.717186 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: 1.63
• LOG S: -3.04
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5