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

• ChemBase编号: 763493
• 分子式: C28H31N5O2
• 平均质量: 469.57804
• 单一同位素质量: 469.24777526
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n[nH]c1)c1ccccc1)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c[nH]nc1c1ccccc1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H31N5O2/c1-2-32-27(35)33(24-16-21-10-6-7-11-22(21)17-24)26(34)28(32)12-14-31(15-13-28)19-23-18-29-30-25(23)20-8-4-3-5-9-20/h3-11,18,24H,2,12-17,19H2,1H3,(H,29,30)
• InChIKey: VRELXVIAWLIBND-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-phenyl-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-phenyl-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-phenyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 14.475458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7314143
• LogD (pH = 7.4): 2.4248965
• Log P: 3.7834156
• 摩尔折射率: 136.4906 cm^3
• 极化性: 53.38189 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: 3.15
• LOG S: -5.93
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 4