8-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-2-(propan-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 588534
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: n1c(nc(cc1N1CC2(CN(C(=O)CC2)C(C)C)CCC1)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCCC2(C1)CCC(=O)N(C2)C(C)C
• InChI: InChI=1S/C20H33N5O/c1-6-16-12-17(22-19(21-16)23(4)5)24-11-7-9-20(13-24)10-8-18(26)25(14-20)15(2)3/h12,15H,6-11,13-14H2,1-5H3
• InChIKey: IYFSNMOVBSNLSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-2-(propan-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-2-isopropyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[2-(dimethylamino)-6-ethyl-4-pyrimidinyl]-2-isopropyl-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4929702
• LogD (pH = 7.4): 2.8115532
• Log P: 3.1848066
• 摩尔折射率: 107.2329 cm^3
• 极化性: 39.951454 Å^3
• 极化表面积: 52.57 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: 3.66
• LOG S: -4.95
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4