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

• ChemBase编号: 395669
• 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(Cc1cn(nc1)CC)CC2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: CCn1ncc(c1)CN1CCC2(CC1)CCC(=O)N(C2)[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C21H34N4O2/c1-2-24-15-17(13-22-24)14-23-11-9-21(10-12-23)8-7-20(27)25(16-21)18-3-5-19(26)6-4-18/h13,15,18-19,26H,2-12,14,16H2,1H3/t18-,19-
• InChIKey: ROWHRZGCFALQSH-WGSAOQKQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 15.256542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7330599
• LogD (pH = 7.4): 0.037947863
• Log P: 0.99640596
• 摩尔折射率: 118.0985 cm^3
• 极化性: 41.371548 Å^3

Provided by Chembridge

• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.6