2-(3-{7-ethyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}phenoxy)acetamide

• ChemBase编号: 585070
• 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)CC)CN(C(=O)c2cc(OCC(=O)N)ccc2)CC1
• Canonical SMILES: CCN1CCCC2(C1=O)CCN(C2)C(=O)c1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C19H25N3O4/c1-2-21-9-4-7-19(18(21)25)8-10-22(13-19)17(24)14-5-3-6-15(11-14)26-12-16(20)23/h3,5-6,11H,2,4,7-10,12-13H2,1H3,(H2,20,23)
• InChIKey: YANPHLOJAPJEME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.112043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09332421
• LogD (pH = 7.4): 0.09332467
• Log P: 0.09332467
• 摩尔折射率: 96.6613 cm^3
• 极化性: 36.941246 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.33
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5