7-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 837365
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CCC2(C1)COCC2)CCNc1nc(nc(c1)C)CCCC
• Canonical SMILES: CCCCc1nc(NCCN2CC3(COCC3)CCC2=O)cc(n1)C
• InChI: InChI=1S/C19H30N4O2/c1-3-4-5-16-21-15(2)12-17(22-16)20-9-10-23-13-19(7-6-18(23)24)8-11-25-14-19/h12H,3-11,13-14H2,1-2H3,(H,20,21,22)
• InChIKey: PJZXYAREMZWKQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.61787426
• LogD (pH = 7.4): 1.8820571
• Log P: 2.0024955
• 摩尔折射率: 99.725 cm^3
• 极化性: 37.595264 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.58
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7