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

• ChemBase编号: 703513
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: C(=O)(N1CCC2(N=C(NC2=O)COc2ccccc2)CC1)N(c1ccccc1)C
• Canonical SMILES: CN(C(=O)N1CCC2(CC1)N=C(NC2=O)COc1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H24N4O3/c1-25(17-8-4-2-5-9-17)21(28)26-14-12-22(13-15-26)20(27)23-19(24-22)16-29-18-10-6-3-7-11-18/h2-11H,12-16H2,1H3,(H,23,24,27)
• InChIKey: FECRUYBPGOKMGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9451065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6651161
• LogD (pH = 7.4): 1.6664842
• Log P: 1.6665028
• 摩尔折射率: 108.3984 cm^3
• 极化性: 41.832195 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.38
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 4