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

• ChemBase编号: 661923
• 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(Cc1c(n[nH]c1)c1ccc(cc1)F)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c[nH]nc1c1ccc(cc1)F)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H30FN5O2/c1-2-33-27(36)34(24-15-20-5-3-4-6-21(20)16-24)26(35)28(33)11-13-32(14-12-28)18-22-17-30-31-25(22)19-7-9-23(29)10-8-19/h3-10,17,24H,2,11-16,18H2,1H3,(H,30,31)
• InChIKey: DUMLNHYGWUSQKF-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-{[3-(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-{[3-(4-fluorophenyl)-1H-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-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 14.5013895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9615837
• LogD (pH = 7.4): 2.6894906
• Log P: 3.9261174
• 摩尔折射率: 136.707 cm^3
• 极化性: 53.01669 Å^3
• 极化表面积: 72.54 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: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -6.28
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 4