2-[2-(dimethylamino)ethyl]-9-(4,6-dimethylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 588513
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(N2CCC3(CN(C(=O)CC3)CCN(C)C)CC2)nc(cc(n1)C)C
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)c2nc(C)cc(n2)C)CCC1=O)C
• InChI: InChI=1S/C19H31N5O/c1-15-13-16(2)21-18(20-15)23-9-7-19(8-10-23)6-5-17(25)24(14-19)12-11-22(3)4/h13H,5-12,14H2,1-4H3
• InChIKey: VKUAESLFEMXREG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-(4,6-dimethylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-(4,6-dimethylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-(4,6-dimethylpyrimidin-2-yl)-2,9-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): -1.969768
• LogD (pH = 7.4): -0.09857253
• Log P: 1.0024935
• 摩尔折射率: 101.4611 cm^3
• 极化性: 38.423702 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: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.72
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4