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

• ChemBase编号: 751116
• 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)c1ccccc1)CC2)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)c1ccccc1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C29H33N5O3/c1-37-16-15-32-28(36)34(26-17-23-7-5-6-8-24(23)18-26)27(35)29(32)11-13-31(14-12-29)20-22-19-30-33(21-22)25-9-3-2-4-10-25/h2-10,19,21,26H,11-18,20H2,1H3
• InChIKey: QAGUKLAJSLJATL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-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): 0.5739947
• LogD (pH = 7.4): 2.345688
• Log P: 3.128191
• 摩尔折射率: 142.6956 cm^3
• 极化性: 55.224552 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.05
• LOG S: -5.58
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6