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

• ChemBase编号: 636556
• 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)c1ccccc1)CC2)CCOC)CCc1ccccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)c1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C28H33N5O3/c1-36-19-18-32-27(35)31(15-12-23-8-4-2-5-9-23)26(34)28(32)13-16-30(17-14-28)21-24-20-29-33(22-24)25-10-6-3-7-11-25/h2-11,20,22H,12-19,21H2,1H3
• InChIKey: MXEFSAVJFFUUTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-(2-phenylethyl)-8-[(1-phenylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-3-(2-phenylethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.47433904
• LogD (pH = 7.4): 2.2460325
• Log P: 3.0285354
• 摩尔折射率: 139.7158 cm^3
• 极化性: 54.11492 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.25
• LOG S: -5.07
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 8