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

• ChemBase编号: 397996
• 分子式: C28H41N5O3
• 平均质量: 495.65684
• 单一同位素质量: 495.3209402
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n(nc1C)CC)C)CC2)CCC(C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1c(C)nn(c1C)CC)CCC(C)C
• InChI: InChI=1S/C28H41N5O3/c1-7-33-22(5)25(21(4)29-33)19-30-15-12-28(13-16-30)26(34)31(27(35)32(28)14-11-20(2)3)18-23-9-8-10-24(17-23)36-6/h8-10,17,20H,7,11-16,18-19H2,1-6H3
• InChIKey: RIBXZQJUEZHTHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(3-methoxybenzyl)-1-(3-methylbutyl)-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): 0.39869842
• LogD (pH = 7.4): 2.151278
• Log P: 3.2698774
• 摩尔折射率: 153.8342 cm^3
• 极化性: 54.63873 Å^3
• 极化表面积: 70.91 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: 6
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.92
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6