2-[(1-ethyl-1H-pyrazol-4-yl)methyl]-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 400922
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: C12(C(=O)N(Cc3c(F)cccc3)CCC2)CN(Cc2cn(nc2)CC)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC2(C1)CCCN(C2=O)Cc1ccccc1F
• InChI: InChI=1S/C21H27FN4O/c1-2-26-14-17(12-23-26)13-24-11-9-21(16-24)8-5-10-25(20(21)27)15-18-6-3-4-7-19(18)22/h3-4,6-7,12,14H,2,5,8-11,13,15-16H2,1H3
• InChIKey: VPNZFZHCCVXMQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethyl-1H-pyrazol-4-yl)methyl]-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(1-ethylpyrazol-4-yl)methyl]-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1-ethyl-1H-pyrazol-4-yl)methyl]-7-(2-fluorobenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.63518494
• LogD (pH = 7.4): 0.9976167
• Log P: 2.5183947
• 摩尔折射率: 115.6946 cm^3
• 极化性: 39.677654 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.18
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4