1-[2-({1,9-dioxaspiro[5.5]undecan-4-yl}amino)ethyl]-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 761409
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC1CC2(OCC1)CCOCC2
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C17H27N3O3/c1-13-11-14(2)20(16(21)19-13)7-6-18-15-3-8-23-17(12-15)4-9-22-10-5-17/h11,15,18H,3-10,12H2,1-2H3
• InChIKey: SFWHWFWEXICSDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({1,9-dioxaspiro[5.5]undecan-4-yl}amino)ethyl]-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(2-{1,9-dioxaspiro[5.5]undecan-4-ylamino}ethyl)-4,6-dimethylpyrimidin-2-one
• 别名: 1-[2-(1,9-dioxaspiro[5.5]undec-4-ylamino)ethyl]-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6501098
• LogD (pH = 7.4): -2.5263305
• Log P: -0.48284507
• 摩尔折射率: 89.8361 cm^3
• 极化性: 34.47415 Å^3
• 极化表面积: 63.16 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: 5
• 质子供体: 1
• Log P: -0.25
• LOG S: -3.04
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4