7-[(4-fluorophenyl)methyl]-2-(1-methyl-1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 389379
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: c1(C(=O)N2CC3(C(=O)N(Cc4ccc(F)cc4)CCC3)CC2)n(ncc1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1=O)CCN(C2)C(=O)c1ccnn1C
• InChI: InChI=1S/C20H23FN4O2/c1-23-17(7-10-22-23)18(26)25-12-9-20(14-25)8-2-11-24(19(20)27)13-15-3-5-16(21)6-4-15/h3-7,10H,2,8-9,11-14H2,1H3
• InChIKey: XYLSNEJMXPXGIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-2-(1-methyl-1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(4-fluorobenzyl)-2-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-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): 1.4381684
• LogD (pH = 7.4): 1.4381833
• Log P: 1.4381835
• 摩尔折射率: 111.1526 cm^3
• 极化性: 37.36562 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -3.94
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3