8-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 732145
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: n1(nc(cc1C)C)c1c(CN2CCC3(OC(=O)N(C3)C)CC2)cc(cc1)F
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC2(CC1)OC(=O)N(C2)C)n1nc(cc1C)C
• InChI: InChI=1S/C20H25FN4O2/c1-14-10-15(2)25(22-14)18-5-4-17(21)11-16(18)12-24-8-6-20(7-9-24)13-23(3)19(26)27-20/h4-5,10-11H,6-9,12-13H2,1-3H3
• InChIKey: LATGBDLBAUSGIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.39243457
• LogD (pH = 7.4): 1.3749448
• Log P: 2.09933
• 摩尔折射率: 102.1865 cm^3
• 极化性: 39.137867 Å^3
• 极化表面积: 50.6 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: 2.86
• LOG S: -3.35
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3