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

• ChemBase编号: 490483
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C(=O)(c1c(NC(=O)COC)cccc1)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: COCC(=O)Nc1ccccc1C(=O)N1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C19H25N3O4/c1-21-13-19(11-17(21)24)7-9-22(10-8-19)18(25)14-5-3-4-6-15(14)20-16(23)12-26-2/h3-6H,7-13H2,1-2H3,(H,20,23)
• InChIKey: CIROWDFHHOLHPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.769588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4248013
• LogD (pH = 7.4): 0.42478412
• Log P: 0.42480174
• 摩尔折射率: 98.8073 cm^3
• 极化性: 36.946465 Å^3
• 极化表面积: 78.95 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: 0.24
• LOG S: -3.34
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4