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

• ChemBase编号: 390926
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(c(C(C)C)cncn1)N1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)c2ncncc2C(C)C)CCC1=O
• InChI: InChI=1S/C18H28N4O2/c1-14(2)15-11-19-13-20-17(15)21-7-5-18(6-8-21)4-3-16(24)22(12-18)9-10-23/h11,13-14,23H,3-10,12H2,1-2H3
• InChIKey: KBXXODGLYKEHSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0617629
• LogD (pH = 7.4): 1.1897621
• Log P: 1.1916873
• 摩尔折射率: 95.1096 cm^3
• 极化性: 35.761883 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: 1.02
• LOG S: -2.5
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4