8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 451178
• 分子式: C26H37N5O3
• 平均质量: 467.60368
• 单一同位素质量: 467.28964007
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n(nc1)C)C)CC2)CCc1ccc(cc1)OC)CC(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1C)C)CC(C)C
• InChI: InChI=1S/C26H37N5O3/c1-19(2)17-30-24(32)26(11-14-29(15-12-26)18-22-16-27-28(4)20(22)3)31(25(30)33)13-10-21-6-8-23(34-5)9-7-21/h6-9,16,19H,10-15,17-18H2,1-5H3
• InChIKey: OLCALMCIMGJOJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-isobutyl-1-[2-(4-methoxyphenyl)ethyl]-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): -0.026319193
• LogD (pH = 7.4): 1.7446812
• Log P: 2.7037456
• 摩尔折射率: 144.5711 cm^3
• 极化性: 51.04064 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: 2.63
• LOG S: -4.36
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6