1-benzyl-8-(butan-2-yl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 758498
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)Cc1ccccc1)C
• Canonical SMILES: CCC(N1CCC2(CC1)C(=O)N(C(=O)N2Cc1ccccc1)C)C
• InChI: InChI=1S/C19H27N3O2/c1-4-15(2)21-12-10-19(11-13-21)17(23)20(3)18(24)22(19)14-16-8-6-5-7-9-16/h5-9,15H,4,10-14H2,1-3H3
• InChIKey: BXCZAXMRASFFDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-(butan-2-yl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-3-methyl-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-sec-butyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1017089
• LogD (pH = 7.4): 0.21527101
• Log P: 2.2724633
• 摩尔折射率: 94.6344 cm^3
• 极化性: 36.750866 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.23
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3