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

• ChemBase编号: 684139
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(c(C(C)C)cncn1)N1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)c2ncncc2C(C)C)CCC1=O
• InChI: InChI=1S/C19H30N4O2/c1-15(2)16-12-20-14-21-18(16)22-9-6-19(7-10-22)5-4-17(25)23(13-19)8-3-11-24/h12,14-15,24H,3-11,13H2,1-2H3
• InChIKey: YKTQZXMYRZTVKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.23
• LOG S: -2.78
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 99.975 cm^3
• 极化性: 37.599663 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.932523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1217226
• LogD (pH = 7.4): 1.2497219
• Log P: 1.2516471