4-[4-(dimethylamino)pyrimidin-2-yl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 550470
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: n1c(N2CC3(N(CC2)C)CCN(C(=O)CC3)CCOC)nccc1N(C)C
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)c1nccc(n1)N(C)C
• InChI: InChI=1S/C19H32N6O2/c1-22(2)16-6-9-20-18(21-16)25-12-11-23(3)19(15-25)7-5-17(26)24(10-8-19)13-14-27-4/h6,9H,5,7-8,10-15H2,1-4H3
• InChIKey: QBFWILASWQLLFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(dimethylamino)pyrimidin-2-yl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[4-(dimethylamino)pyrimidin-2-yl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[4-(dimethylamino)pyrimidin-2-yl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.86
• 极化表面积: 65.04 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.0628645
• LogD (pH = 7.4): 0.114753686
• Log P: 0.85524815
• 摩尔折射率: 108.5434 cm^3
• 极化性: 40.424145 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5