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

• ChemBase编号: 487146
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CCCO)CC2)ccnc1C
• Canonical SMILES: OCCCN1CC2(CCN(CC2)c2ccnc(n2)C)CCC1=O
• InChI: InChI=1S/C17H26N4O2/c1-14-18-8-4-15(19-14)20-10-6-17(7-11-20)5-3-16(23)21(13-17)9-2-12-22/h4,8,22H,2-3,5-7,9-13H2,1H3
• InChIKey: JVUOLFUXSJZVOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-(2-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-(2-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-(2-methylpyrimidin-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): -0.12844399
• LogD (pH = 7.4): 0.69790787
• Log P: 0.73258674
• 摩尔折射率: 90.4086 cm^3
• 极化性: 33.92579 Å^3
• 极化表面积: 69.56 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: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -2.99
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4