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

• ChemBase编号: 493988
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)CC(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cnn(c1)C)CC(C)C
• InChI: InChI=1S/C24H33N5O3/c1-18(2)14-29-23(31)28(17-19-5-7-21(32-4)8-6-19)22(30)24(29)9-11-27(12-10-24)16-20-13-25-26(3)15-20/h5-8,13,15,18H,9-12,14,16-17H2,1-4H3
• InChIKey: XMUOFIMELOCHCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-(4-methoxybenzyl)-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): -0.30762783
• LogD (pH = 7.4): 1.4619567
• Log P: 2.2155232
• 摩尔折射率: 134.6664 cm^3
• 极化性: 47.43804 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.38
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5