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

• ChemBase编号: 316638
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)c1c(OC)cccc1)CC2)CCc1ccccc1)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cnn(c1)c1ccccc1OC)CCc1ccccc1
• InChI: InChI=1S/C28H33N5O3/c1-3-31-26(34)28(32(27(31)35)16-13-22-9-5-4-6-10-22)14-17-30(18-15-28)20-23-19-29-33(21-23)24-11-7-8-12-25(24)36-2/h4-12,19,21H,3,13-18,20H2,1-2H3
• InChIKey: MKOXDBDTXMKMRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-ethyl-8-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-ethyl-8-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(2-phenylethyl)-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): 0.7696284
• LogD (pH = 7.4): 2.537673
• Log P: 3.2746475
• 摩尔折射率: 139.8841 cm^3
• 极化性: 54.103024 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.75
• LOG S: -5.33
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6