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

• ChemBase编号: 625755
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(N2CC3(CN(C(=O)CC3)CCN(C)C)CCC2)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1N1CCCC2(C1)CCC(=O)N(C2)CCN(C)C)C
• InChI: InChI=1S/C20H33N5O/c1-5-17-13-21-16(2)22-19(17)25-10-6-8-20(15-25)9-7-18(26)24(14-20)12-11-23(3)4/h13H,5-12,14-15H2,1-4H3
• InChIKey: IGTGDOLLZHYVLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-(5-ethyl-2-methylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-(5-ethyl-2-methylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-(5-ethyl-2-methyl-4-pyrimidinyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

Provided by Chembridge

• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.38

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1239387
• LogD (pH = 7.4): 1.2987047
• Log P: 2.4183295
• 摩尔折射率: 106.7582 cm^3
• 极化性: 40.26249 Å^3
• 极化表面积: 52.57 Å^2