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

• ChemBase编号: 634245
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C)CC(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)C)CC(C)C
• InChI: InChI=1S/C20H29N3O3/c1-15(2)13-23-19(25)22(14-16-5-7-17(26-4)8-6-16)18(24)20(23)9-11-21(3)12-10-20/h5-8,15H,9-14H2,1-4H3
• InChIKey: FESSXNXWAIUTBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-8-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-8-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-(4-methoxybenzyl)-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9322457
• LogD (pH = 7.4): 0.78493017
• Log P: 2.06319
• 摩尔折射率: 101.1504 cm^3
• 极化性: 39.27211 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.12
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3