9-[(2-methylpyrimidin-5-yl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 369507
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(nc1)C)CC2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)Cc2cnc(nc2)C)CCC1=O
• InChI: InChI=1S/C21H32N4O2/c1-16-22-12-17(13-23-16)14-24-10-8-21(9-11-24)7-6-20(27)25(15-21)18-2-4-19(26)5-3-18/h12-13,18-19,26H,2-11,14-15H2,1H3/t18-,19-
• InChIKey: LALKPCKIJSNDEM-WGSAOQKQSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-methylpyrimidin-5-yl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2-methylpyrimidin-5-yl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(trans-4-hydroxycyclohexyl)-9-[(2-methylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.256542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6677932
• LogD (pH = 7.4): 0.10701102
• Log P: 0.8078263
• 摩尔折射率: 105.7352 cm^3
• 极化性: 40.937122 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.26
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3