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

• ChemBase编号: 766164
• 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(Cc1cn(nc1)C)CC2)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H33N5O4/c1-26-16-20(15-25-26)17-27-12-9-24(10-13-27)22(30)28(23(31)29(24)11-4-14-32-2)18-19-5-7-21(33-3)8-6-19/h5-8,15-16H,4,9-14,17-18H2,1-3H3
• InChIKey: LJKURCWMCGLHLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.0
• LOG S: -2.78
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 0

JChem

• 摩尔折射率: 136.8311 cm^3
• 极化性: 48.14756 Å^3
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5389469
• LogD (pH = 7.4): 0.23063771
• Log P: 0.9842042