N-(3-methyl-4-{3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}phenyl)acetamide

• ChemBase编号: 493516
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C(=O)(N1CCC2(CC(=O)NC2)CC1)c1c(cc(NC(=O)C)cc1)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C)C(=O)N1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C18H23N3O3/c1-12-9-14(20-13(2)22)3-4-15(12)17(24)21-7-5-18(6-8-21)10-16(23)19-11-18/h3-4,9H,5-8,10-11H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: VBVQSTZHAWKYPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-4-{3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}phenyl)acetamide
• IUPAC传统名: N-(3-methyl-4-{3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}phenyl)acetamide
• 别名: N-{3-methyl-4-[(3-oxo-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.648747
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.23866832
• LogD (pH = 7.4): 0.23866838
• Log P: 0.2386686
• 摩尔折射率: 92.4984 cm^3
• 极化性: 34.315662 Å^3
• 极化表面积: 78.51 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: 2
• Log P: -0.55
• LOG S: -2.44
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2