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

• ChemBase编号: 550451
• 分子式: C24H33N5O4
• 平均质量: 455.54992
• 单一同位素质量: 455.25325456
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(nc1C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H33N5O4/c1-18-20(16-26(2)25-18)17-27-10-8-24(9-11-27)22(30)28(23(31)29(24)12-13-32-3)15-19-6-5-7-21(14-19)33-4/h5-7,14,16H,8-13,15,17H2,1-4H3
• InChIKey: YWJYRGBSJCKFMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(3-methoxybenzyl)-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6493521
• LogD (pH = 7.4): 0.12325891
• Log P: 1.0556146
• 摩尔折射率: 136.5572 cm^3
• 极化性: 48.069134 Å^3
• 极化表面积: 80.14 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: 7
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.33
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 6