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

• ChemBase编号: 864816
• 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(Cc1cn(nc1)c1ccccc1)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)c1ccccc1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H31N5O2/c1-2-31-27(35)33(25-16-22-8-6-7-9-23(22)17-25)26(34)28(31)12-14-30(15-13-28)19-21-18-29-32(20-21)24-10-4-3-5-11-24/h3-11,18,20,25H,2,12-17,19H2,1H3
• InChIKey: FGVMKHVYTRKVTF-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-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-[(1-phenylpyrazol-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-phenyl-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): 0.9777771
• LogD (pH = 7.4): 2.7494707
• Log P: 3.5319743
• 摩尔折射率: 136.4007 cm^3
• 极化性: 52.69522 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: 3.3
• LOG S: -5.92
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4