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

• ChemBase编号: 864766
• 分子式: C29H33N5O3
• 平均质量: 499.60402
• 单一同位素质量: 499.25833994
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)c1c(OC)cccc1)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)c1ccccc1OC)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C29H33N5O3/c1-3-32-28(36)34(24-16-22-8-4-5-9-23(22)17-24)27(35)29(32)12-14-31(15-13-29)19-21-18-30-33(20-21)25-10-6-7-11-26(25)37-2/h4-11,18,20,24H,3,12-17,19H2,1-2H3
• InChIKey: VWYZFJMHAJKEGW-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-(2-methoxyphenyl)-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-(2-methoxyphenyl)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-(2-methoxyphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.86928385
• LogD (pH = 7.4): 2.6373286
• Log P: 3.374303
• 摩尔折射率: 142.8639 cm^3
• 极化性: 55.21267 Å^3
• 极化表面积: 70.91 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: 6
• 质子供体: 0
• Log P: 3.55
• LOG S: -5.83
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4