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

• ChemBase编号: 712359
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)C)C
• InChI: InChI=1S/C17H23N3O3/c1-18-10-8-17(9-11-18)15(21)20(16(22)19(17)2)12-13-4-6-14(23-3)7-5-13/h4-7H,8-12H2,1-3H3
• InChIKey: PPIGWNOAZBUBPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1,8-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1,8-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(4-methoxybenzyl)-1,8-dimethyl-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): -2.2178323
• LogD (pH = 7.4): -0.5174021
• Log P: 0.8188868
• 摩尔折射率: 87.4062 cm^3
• 极化性: 33.756588 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.56
• LOG S: -1.54
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2