N-methyl-2-(2-methylpropyl)-4-oxo-N-phenyl-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide

• ChemBase编号: 575282
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(N1CCC2(N=C(NC2=O)CC(C)C)CC1)N(c1ccccc1)C
• Canonical SMILES: CC(CC1=NC2(C(=O)N1)CCN(CC2)C(=O)N(c1ccccc1)C)C
• InChI: InChI=1S/C19H26N4O2/c1-14(2)13-16-20-17(24)19(21-16)9-11-23(12-10-19)18(25)22(3)15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3,(H,20,21,24)
• InChIKey: LALVHTJLXMWRDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-methylpropyl)-4-oxo-N-phenyl-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
• IUPAC传统名: N-methyl-2-(2-methylpropyl)-4-oxo-N-phenyl-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
• 别名: 2-isobutyl-N-methyl-4-oxo-N-phenyl-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.214067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5689195
• LogD (pH = 7.4): 1.5815587
• Log P: 1.5817229
• 摩尔折射率: 96.2128 cm^3
• 极化性: 37.08291 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.23
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3