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

• ChemBase编号: 458301
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: n1(nc(cc1C)C)c1c(CN2CCC3(OC(=O)OC3)CC2)cc(cc1)F
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)Cc1cc(F)ccc1n1nc(cc1C)C
• InChI: InChI=1S/C19H22FN3O3/c1-13-9-14(2)23(21-13)17-4-3-16(20)10-15(17)11-22-7-5-19(6-8-22)12-25-18(24)26-19/h3-4,9-10H,5-8,11-12H2,1-2H3
• InChIKey: YCVFOHVTEDCHRG-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}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 8-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.03564639
• LogD (pH = 7.4): 1.7396817
• Log P: 2.6048145
• 摩尔折射率: 95.34 cm^3
• 极化性: 36.870377 Å^3
• 极化表面积: 56.59 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: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.82
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3