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

• ChemBase编号: 451229
• 分子式: C25H35N5O3
• 平均质量: 453.5771
• 单一同位素质量: 453.27399001
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)CC)C)CC2)CCOC)CCc1ccccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(nc1C)CC)CCc1ccccc1
• InChI: InChI=1S/C25H35N5O3/c1-4-28-19-22(20(2)26-28)18-27-14-11-25(12-15-27)23(31)29(24(32)30(25)16-17-33-3)13-10-21-8-6-5-7-9-21/h5-9,19H,4,10-18H2,1-3H3
• InChIKey: CNWXFMMQLQFODE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyethyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(2-methoxyethyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyethyl)-3-(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): -0.8151281
• LogD (pH = 7.4): 0.95866615
• Log P: 1.8587551
• 摩尔折射率: 139.5976 cm^3
• 极化性: 49.2165 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: 2.06
• LOG S: -3.6
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 7