9-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 631656
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(C(=O)CCC2(C1)CCN(CCc1cn(nc1)C)CC2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)CCc2cnn(c2)C)CCC1=O
• InChI: InChI=1S/C21H34N4O2/c1-23-15-17(14-22-23)7-11-24-12-9-21(10-13-24)8-6-20(27)25(16-21)18-2-4-19(26)5-3-18/h14-15,18-19,26H,2-13,16H2,1H3/t18-,19-
• InChIKey: YNHHFGROZCSZHI-WGSAOQKQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.256543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2354822
• LogD (pH = 7.4): -0.6103554
• Log P: 0.9282592
• 摩尔折射率: 118.1049 cm^3
• 极化性: 41.29761 Å^3
• 极化表面积: 61.6 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: 0.77
• LOG S: -2.59
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4