2-ethyl-8-(2-methyl-5-propylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 790751
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(N2CC3(CN(C(=O)CC3)CC)CCC2)nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1N1CCCC2(C1)CCC(=O)N(C2)CC)C
• InChI: InChI=1S/C19H30N4O/c1-4-7-16-12-20-15(3)21-18(16)23-11-6-9-19(14-23)10-8-17(24)22(5-2)13-19/h12H,4-11,13-14H2,1-3H3
• InChIKey: ICSGPUJWOBRZAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-(2-methyl-5-propylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-(2-methyl-5-propylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-(2-methyl-5-propyl-4-pyrimidinyl)-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): 2.5334477
• LogD (pH = 7.4): 3.1680336
• Log P: 3.1874852
• 摩尔折射率: 98.0887 cm^3
• 极化性: 36.89385 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.94
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4