2-methoxy-N-(3-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}phenyl)acetamide

• ChemBase编号: 598682
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2cc(NC(=O)COC)ccc2)CC1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C19H25N3O4/c1-21-9-4-7-19(18(21)25)8-10-22(13-19)17(24)14-5-3-6-15(11-14)20-16(23)12-26-2/h3,5-6,11H,4,7-10,12-13H2,1-2H3,(H,20,23)
• InChIKey: XHHOLHBVOYZPRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(3-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}phenyl)acetamide
• IUPAC传统名: 2-methoxy-N-(3-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}phenyl)acetamide
• 别名: 2-methoxy-N-{3-[(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)carbonyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.70128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28673574
• LogD (pH = 7.4): 0.28673404
• Log P: 0.2867361
• 摩尔折射率: 98.8591 cm^3
• 极化性: 36.944782 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: -0.44
• LOG S: -2.75
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4