2-ethyl-8-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 513198
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: n1(ncc(c1)CN1CCC2(CN(C(=O)C2)CC)CC1)c1ccc(cc1)F
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C20H25FN4O/c1-2-24-15-20(11-19(24)26)7-9-23(10-8-20)13-16-12-22-25(14-16)18-5-3-17(21)4-6-18/h3-6,12,14H,2,7-11,13,15H2,1H3
• InChIKey: OFRXPZJJSMWJSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.695057
• LogD (pH = 7.4): 1.0790808
• Log P: 1.9399457
• 摩尔折射率: 100.4885 cm^3
• 极化性: 38.58672 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.69
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4