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

• ChemBase编号: 500602
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)c1ccccc1)CC2)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cnn(c1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C27H31N5O3/c1-35-17-16-30-25(33)27(31(26(30)34)20-22-8-4-2-5-9-22)12-14-29(15-13-27)19-23-18-28-32(21-23)24-10-6-3-7-11-24/h2-11,18,21H,12-17,19-20H2,1H3
• InChIKey: JTDJMTNPCVANOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-(2-methoxyethyl)-8-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-3-(2-methoxyethyl)-8-[(1-phenylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-3-(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): 0.17254995
• LogD (pH = 7.4): 1.9449453
• Log P: 2.7398741
• 摩尔折射率: 134.9608 cm^3
• 极化性: 52.270664 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: 2.88
• LOG S: -4.33
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 7