3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 673981
• 分子式: C28H30FN5O2
• 平均质量: 487.5685032
• 单一同位素质量: 487.23835345
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)c1ccc(cc1)F)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)c1ccc(cc1)F)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H30FN5O2/c1-2-32-27(36)34(25-15-21-5-3-4-6-22(21)16-25)26(35)28(32)11-13-31(14-12-28)18-20-17-30-33(19-20)24-9-7-23(29)8-10-24/h3-10,17,19,25H,2,11-16,18H2,1H3
• InChIKey: NYPJZGZEAGJJFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1485933
• LogD (pH = 7.4): 2.9183965
• Log P: 3.6746764
• 摩尔折射率: 136.6171 cm^3
• 极化性: 52.34359 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.65
• LOG S: -6.3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4