2-[2-(dimethylamino)ethyl]-9-{[2-(ethylamino)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 429306
• 分子式: C20H34N6O
• 平均质量: 374.52356
• 单一同位素质量: 374.27940974
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(nc1)NCC)CC2)CCN(C)C
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC2(CC1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C20H34N6O/c1-4-21-19-22-13-17(14-23-19)15-25-9-7-20(8-10-25)6-5-18(27)26(16-20)12-11-24(2)3/h13-14H,4-12,15-16H2,1-3H3,(H,21,22,23)
• InChIKey: JTNJYKIXIQXLCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-{[2-(ethylamino)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-{[2-(ethylamino)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-{[2-(ethylamino)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.937384
• LogD (pH = 7.4): -1.4159108
• Log P: 0.4026922
• 摩尔折射率: 111.3346 cm^3
• 极化性: 41.94407 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.48
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 7