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

• ChemBase编号: 604698
• 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)CC(C)C)C)Cc1ccccc1
• Canonical SMILES: CC(CN1CCC2(CC1)C(=O)N(C(=O)N2C)Cc1ccccc1)C
• InChI: InChI=1S/C19H27N3O2/c1-15(2)13-21-11-9-19(10-12-21)17(23)22(18(24)20(19)3)14-16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3
• InChIKey: GYNOLCHEMUNJIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-methyl-8-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-1-methyl-8-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-isobutyl-1-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): -1.1806526
• LogD (pH = 7.4): 0.050062515
• Log P: 2.2208612
• 摩尔折射率: 94.6872 cm^3
• 极化性: 36.750797 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: 2.26
• LOG S: -2.97
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3