3-methyl-8-(6-methyl-2-propylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 850165
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C1(=O)N(CC2(O1)CCN(c1nc(nc(c1)C)CCC)CCC2)C
• Canonical SMILES: CCCc1nc(C)cc(n1)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C17H26N4O2/c1-4-6-14-18-13(2)11-15(19-14)21-9-5-7-17(8-10-21)12-20(3)16(22)23-17/h11H,4-10,12H2,1-3H3
• InChIKey: YASJKTGJEJOPNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-(6-methyl-2-propylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-(6-methyl-2-propylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-(6-methyl-2-propyl-4-pyrimidinyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.424346
• LogD (pH = 7.4): 2.6170475
• Log P: 2.7151585
• 摩尔折射率: 89.8193 cm^3
• 极化性: 33.92011 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.4
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3