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

• ChemBase编号: 345407
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(C(=O)CCC2(C1)CCN(c1ncncc1CCC)CC2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: CCCc1cncnc1N1CCC2(CC1)CCC(=O)N(C2)[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C22H34N4O2/c1-2-3-17-14-23-16-24-21(17)25-12-10-22(11-13-25)9-8-20(28)26(15-22)18-4-6-19(27)7-5-18/h14,16,18-19,27H,2-13,15H2,1H3/t18-,19-
• InChIKey: UJYPKOYZZGJUBE-WGSAOQKQSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-propylpyrimidin-4-yl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-propylpyrimidin-4-yl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(trans-4-hydroxycyclohexyl)-9-(5-propylpyrimidin-4-yl)-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): 2.3128355
• LogD (pH = 7.4): 2.4498057
• Log P: 2.451891
• 摩尔折射率: 111.5534 cm^3
• 极化性: 42.392254 Å^3
• 极化表面积: 69.56 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: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.88
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4