2-(3-hydroxypropyl)-9-(5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 335514
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(N2CCC3(CN(C(=O)CC3)CCCO)CC2)ncncc1CCC
• Canonical SMILES: CCCc1cncnc1N1CCC2(CC1)CCC(=O)N(C2)CCCO
• InChI: InChI=1S/C19H30N4O2/c1-2-4-16-13-20-15-21-18(16)22-10-7-19(8-11-22)6-5-17(25)23(14-19)9-3-12-24/h13,15,24H,2-12,14H2,1H3
• InChIKey: DUMMRIPQAJQTTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-(5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-(5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-(5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2701416
• LogD (pH = 7.4): 1.4071115
• Log P: 1.4091966
• 摩尔折射率: 100.0274 cm^3
• 极化性: 37.60021 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.94
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6