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

• ChemBase编号: 651816
• 分子式: C28H31FN4O3
• 平均质量: 490.5691432
• 单一同位素质量: 490.23801909
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N2CCC3(N(C(=O)CC3)OCc3c(F)cccc3)CC2)ccc1
• Canonical SMILES: O=C1CCC2(N1OCc1ccccc1F)CCN(CC2)C(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C28H31FN4O3/c1-20-16-21(2)32(30-20)18-22-6-5-8-23(17-22)27(35)31-14-12-28(13-15-31)11-10-26(34)33(28)36-19-24-7-3-4-9-25(24)29/h3-9,16-17H,10-15,18-19H2,1-2H3
• InChIKey: CTBCIMPBUJQICK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-1-[(2-fluorobenzyl)oxy]-1,8-diazaspiro[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): 3.174485
• LogD (pH = 7.4): 3.177218
• Log P: 3.177253
• 摩尔折射率: 146.8734 cm^3
• 极化性: 51.13234 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -4.67
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6