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

• ChemBase编号: 771913
• 分子式: C20H34N6O
• 平均质量: 374.52356
• 单一同位素质量: 374.27940974
• SMILES: n1c(nc(cc1N1CCC2(CN(C(=O)CC2)CCN(C)C)CC1)C)N(C)C
• Canonical SMILES: CN(CCN1CC2(CCC1=O)CCN(CC2)c1cc(C)nc(n1)N(C)C)C
• InChI: InChI=1S/C20H34N6O/c1-16-14-17(22-19(21-16)24(4)5)25-10-8-20(9-11-25)7-6-18(27)26(15-20)13-12-23(2)3/h14H,6-13,15H2,1-5H3
• InChIKey: LNLFILHAOKFPJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.0400414
• LogD (pH = 7.4): -0.0064538615
• Log P: 1.5736247
• 摩尔折射率: 111.6117 cm^3
• 极化性: 41.479916 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.91
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5