1-{3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 761836
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: C1(C(=O)N2CCC3(OC(=O)N(C3)CC)CC2)(CC1)C(=O)N
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C14H21N3O4/c1-2-16-9-13(21-12(16)20)5-7-17(8-6-13)11(19)14(3-4-14)10(15)18/h2-9H2,1H3,(H2,15,18)
• InChIKey: UQUGTJWOERXNQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-[(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)carbonyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.636101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.88033235
• LogD (pH = 7.4): -0.88033235
• Log P: -0.88033235
• 摩尔折射率: 73.714 cm^3
• 极化性: 28.768711 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.97
• LOG S: -1.84
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 3