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

• ChemBase编号: 508089
• 分子式: C25H36N6O3
• 平均质量: 468.59174
• 单一同位素质量: 468.28488904
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)CCc1ccc(cc1)OC)CCN(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)C)CCN(C)C
• InChI: InChI=1S/C25H36N6O3/c1-27(2)15-16-30-23(32)25(10-13-29(14-11-25)19-21-17-26-28(3)18-21)31(24(30)33)12-9-20-5-7-22(34-4)8-6-20/h5-8,17-18H,9-16,19H2,1-4H3
• InChIKey: UZXGCUMFXUTGNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-8-[(1-methylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.1384296
• LogD (pH = 7.4): -0.62162805
• Log P: 1.2785257
• 摩尔折射率: 143.6963 cm^3
• 极化性: 50.807556 Å^3
• 极化表面积: 74.15 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: 7
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.45
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 7