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

• ChemBase编号: 652424
• 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(Cc1nn(cc1)CC)CC2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: CCn1ccc(n1)CN1CCC2(CC1)CCC(=O)N(C2)[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C21H34N4O2/c1-2-24-12-8-17(22-24)15-23-13-10-21(11-14-23)9-7-20(27)25(16-21)18-3-5-19(26)6-4-18/h8,12,18-19,26H,2-7,9-11,13-16H2,1H3/t18-,19-
• InChIKey: KBCAXTIZHJPXQH-WGSAOQKQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.256542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.94281316
• LogD (pH = 7.4): 0.70653784
• Log P: 1.0778779
• 摩尔折射率: 117.5763 cm^3
• 极化性: 41.372448 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: 0.78
• LOG S: -2.6
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4