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

• ChemBase编号: 357838
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)CCc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cn(nc1C)C)CCc1ccccc1
• InChI: InChI=1S/C24H33N5O3/c1-19-21(17-26(2)25-19)18-27-13-10-24(11-14-27)22(30)28(15-16-32-3)23(31)29(24)12-9-20-7-5-4-6-8-20/h4-8,17H,9-16,18H2,1-3H3
• InChIKey: RKEAGCOAOSVULW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)-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): -1.2030205
• LogD (pH = 7.4): 0.56959045
• Log P: 1.501947
• 摩尔折射率: 134.849 cm^3
• 极化性: 47.377758 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: 1.53
• LOG S: -3.58
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 7