3-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 733643
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: n1c(c(c(nc1N(C)C)C)C)N1CCC2(CC1)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CCN(CC2)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C19H31N5O/c1-14-15(2)20-18(22(3)4)21-17(14)24-12-9-19(10-13-24)7-6-16(25)23(5)11-8-19/h6-13H2,1-5H3
• InChIKey: SJMRRKBCCVVKTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6970193
• LogD (pH = 7.4): 2.0226507
• Log P: 2.3570628
• 摩尔折射率: 103.3888 cm^3
• 极化性: 38.03567 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.26
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2