2-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 542420
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: n1(nc(c(c1C)CN1CC2(C(=O)N(CCC2)C)CC1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CN1CCC2(C1)CCCN(C2=O)C)C
• InChI: InChI=1S/C21H27FN4O/c1-15-19(16(2)26(23-15)18-7-5-17(22)6-8-18)13-25-12-10-21(14-25)9-4-11-24(3)20(21)27/h5-8H,4,9-14H2,1-3H3
• InChIKey: YKVUDJJGEKGLFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-7-methyl-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): -0.94722825
• LogD (pH = 7.4): 0.3728757
• Log P: 2.4260035
• 摩尔折射率: 105.5329 cm^3
• 极化性: 40.269386 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.24
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3