8-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 839108
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: n1(nc(c(c1C)CN1CCC2(OC(=O)OC2)CC1)C)c1ccc(cc1)F
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)Cc1c(C)nn(c1C)c1ccc(cc1)F
• InChI: InChI=1S/C19H22FN3O3/c1-13-17(14(2)23(21-13)16-5-3-15(20)4-6-16)11-22-9-7-19(8-10-22)12-25-18(24)26-19/h3-6H,7-12H2,1-2H3
• InChIKey: OGWBNTZECWLQCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 8-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-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): -0.12639195
• LogD (pH = 7.4): 1.6450703
• Log P: 2.6048145
• 摩尔折射率: 95.34 cm^3
• 极化性: 36.869896 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