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

• ChemBase编号: 778292
• 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(Cc1cn(nc1)C)CC2)CCc1ccc(cc1)OC)CC(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)C)CC(C)C
• InChI: InChI=1S/C25H35N5O3/c1-19(2)16-29-23(31)25(10-13-28(14-11-25)18-21-15-26-27(3)17-21)30(24(29)32)12-9-20-5-7-22(33-4)8-6-20/h5-8,15,17,19H,9-14,16,18H2,1-4H3
• InChIKey: LPALMJGNBUEKNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-1-[2-(4-methoxyphenyl)ethyl]-8-[(1-methyl-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): -0.018966716
• LogD (pH = 7.4): 1.7506179
• Log P: 2.5041842
• 摩尔折射率: 139.4214 cm^3
• 极化性: 49.279198 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: 2.42
• LOG S: -4.12
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6