2-methyl-N-[3-(N-methylacetamido)phenyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 426808
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)C)CC1)Nc1cc(N(C(=O)C)C)ccc1
• Canonical SMILES: CC(=O)N(c1cccc(c1)NC(=O)N1CCC2(CC1)CCC(=O)N(C2)C)C
• InChI: InChI=1S/C20H28N4O3/c1-15(25)23(3)17-6-4-5-16(13-17)21-19(27)24-11-9-20(10-12-24)8-7-18(26)22(2)14-20/h4-6,13H,7-12,14H2,1-3H3,(H,21,27)
• InChIKey: LYTJJAWWZXPVQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[3-(N-methylacetamido)phenyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: 2-methyl-N-[3-(N-methylacetamido)phenyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: N-{3-[acetyl(methyl)amino]phenyl}-2-methyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.132809
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31108242
• LogD (pH = 7.4): 0.3110818
• Log P: 0.31108257
• 摩尔折射率: 104.5321 cm^3
• 极化性: 39.409824 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.48
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2