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

• ChemBase编号: 687216
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(nc1)C(C)C)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2cnc(nc2)C(C)C)CCC1=O
• InChI: InChI=1S/C19H30N4O2/c1-15(2)18-20-11-16(12-21-18)13-22-7-5-19(6-8-22)4-3-17(25)23(14-19)9-10-24/h11-12,15,24H,3-10,13-14H2,1-2H3
• InChIKey: FEHUOVHCNKYBMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-[(2-isopropylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-[(2-isopropylpyrimidin-5-yl)methyl]-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): -1.515613
• LogD (pH = 7.4): 0.2575374
• Log P: 0.94836426
• 摩尔折射率: 98.5452 cm^3
• 极化性: 37.982525 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: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.98
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5