2-(3-hydroxypropyl)-9-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 677789
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)c2cc(nc(n2)C)C(C)C)CCC1=O
• InChI: InChI=1S/C20H32N4O2/c1-15(2)17-13-18(22-16(3)21-17)23-10-7-20(8-11-23)6-5-19(26)24(14-20)9-4-12-25/h13,15,25H,4-12,14H2,1-3H3
• InChIKey: JIMKWXZSDXQFIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-(6-isopropyl-2-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-(6-isopropyl-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): 0.9298243
• LogD (pH = 7.4): 2.043581
• Log P: 2.118946
• 摩尔折射率: 104.2015 cm^3
• 极化性: 39.361053 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.13
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5