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

• ChemBase编号: 632886
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c1(N2CC3(CN(C(=O)CC3)CCN(C)C)CCC2)nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1N1CCCC2(C1)CCC(=O)N(C2)CCN(C)C)C
• InChI: InChI=1S/C21H35N5O/c1-5-7-18-14-22-17(2)23-20(18)26-11-6-9-21(16-26)10-8-19(27)25(15-21)13-12-24(3)4/h14H,5-13,15-16H2,1-4H3
• InChIKey: NEBKFGGBZKZDFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-(2-methyl-5-propylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-(2-methyl-5-propylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.69653904
• LogD (pH = 7.4): 1.7193222
• Log P: 2.8385687
• 摩尔折射率: 111.3592 cm^3
• 极化性: 42.10368 Å^3
• 极化表面积: 52.57 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: 2.35
• LOG S: -3.93
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6