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

• ChemBase编号: 547472
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: c1(c(nn(c1)C)C)CN1CCC2(CN(C(=O)CC2)[C@@H]2CC[C@H](CC2)O)CC1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)Cc2cn(nc2C)C)CCC1=O
• InChI: InChI=1S/C21H34N4O2/c1-16-17(13-23(2)22-16)14-24-11-9-21(10-12-24)8-7-20(27)25(15-21)18-3-5-19(26)6-4-18/h13,18-19,26H,3-12,14-15H2,1-2H3/t18-,19-
• InChIKey: NLOFIWHWZAOJKA-WGSAOQKQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.256542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1607563
• LogD (pH = 7.4): -0.42294598
• Log P: 0.77096814
• 摩尔折射率: 117.9414 cm^3
• 极化性: 41.29217 Å^3
• 极化表面积: 61.6 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.54
• 极化表面积: 61.6 Å^2