8-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 566946
• 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)NC3)CCC2)cc(cc1)F
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)Cc1cc(F)ccc1n1nc(cc1C)C
• InChI: InChI=1S/C20H25FN4O2/c1-14-10-15(2)25(23-14)18-5-4-17(21)11-16(18)12-24-8-3-6-20(7-9-24)13-22-19(26)27-20/h4-5,10-11H,3,6-9,12-13H2,1-2H3,(H,22,26)
• InChIKey: ZBMFEKQEAKSYAO-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}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.362769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5882545
• LogD (pH = 7.4): 1.134868
• Log P: 2.3930166
• 摩尔折射率: 101.9344 cm^3
• 极化性: 39.137867 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 3.02
• LOG S: -3.49
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3