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

• ChemBase编号: 318537
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)OC)C)CC(C)C)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCC2(CC1)N(CC(C)C)C(=O)N(C2=O)C
• InChI: InChI=1S/C21H31N3O3/c1-15(2)13-24-20(26)22(4)19(25)21(24)8-10-23(11-9-21)14-17-6-7-18(27-5)16(3)12-17/h6-7,12,15H,8-11,13-14H2,1-5H3
• InChIKey: GAGHIYWFRQQBNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methoxy-3-methylphenyl)methyl]-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(4-methoxy-3-methylphenyl)methyl]-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-8-(4-methoxy-3-methylbenzyl)-3-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): -0.37185785
• LogD (pH = 7.4): 1.360979
• Log P: 2.5766113
• 摩尔折射率: 106.1916 cm^3
• 极化性: 41.036415 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: 2.7
• LOG S: -3.08
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3