8-[(2-ethylpyrimidin-5-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 466041
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cnc(nc1)CC)CCC2)CCC(C)C
• Canonical SMILES: CCc1ncc(cn1)CN1CCCC2(C1)CCC(=O)N(C2)CCC(C)C
• InChI: InChI=1S/C21H34N4O/c1-4-19-22-12-18(13-23-19)14-24-10-5-8-21(15-24)9-6-20(26)25(16-21)11-7-17(2)3/h12-13,17H,4-11,14-16H2,1-3H3
• InChIKey: LVDZFCVPQPQQER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-ethylpyrimidin-5-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(2-ethylpyrimidin-5-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(2-ethyl-5-pyrimidinyl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46135953
• LogD (pH = 7.4): 2.2162416
• Log P: 2.8207505
• 摩尔折射率: 105.9466 cm^3
• 极化性: 41.043438 Å^3
• 极化表面积: 49.33 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: 2.28
• LOG S: -3.76
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6