9-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 832491
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCCO)CC2)nc(nc(c1)C)C
• Canonical SMILES: OCCCN1CC2(CCC1=O)CCN(CC2)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C19H28N4O3/c1-14-12-16(21-15(2)20-14)18(26)22-9-6-19(7-10-22)5-4-17(25)23(13-19)8-3-11-24/h12,24H,3-11,13H2,1-2H3
• InChIKey: SPZRETVTVWNRIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2,6-dimethylpyrimidin-4-yl)carbonyl]-2-(3-hydroxypropyl)-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): -0.25961053
• LogD (pH = 7.4): -0.25950658
• Log P: -0.25950524
• 摩尔折射率: 98.7578 cm^3
• 极化性: 37.421986 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.75
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4