2-(3-hydroxypropyl)-8-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 376897
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: n1c(N2CC3(CN(C(=O)CC3)CCCO)CCC2)cc(nc1C(C)C)C
• Canonical SMILES: OCCCN1CC2(CCCN(C2)c2cc(C)nc(n2)C(C)C)CCC1=O
• InChI: InChI=1S/C20H32N4O2/c1-15(2)19-21-16(3)12-17(22-19)23-9-4-7-20(13-23)8-6-18(26)24(14-20)10-5-11-25/h12,15,25H,4-11,13-14H2,1-3H3
• InChIKey: ROPAPIFCZWWILX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-8-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-8-(2-isopropyl-6-methylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-8-(2-isopropyl-6-methyl-4-pyrimidinyl)-2,8-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): 1.0896428
• LogD (pH = 7.4): 2.1918838
• Log P: 2.2648857
• 摩尔折射率: 104.0475 cm^3
• 极化性: 39.361237 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: 1.6
• LOG S: -3.19
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5