N-(3-cyano-4-methylphenyl)-3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 793919
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Nc1cc(C#N)c(cc1)C)CC2)C
• Canonical SMILES: N#Cc1cc(ccc1C)NC(=O)N1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C17H20N4O3/c1-12-3-4-14(9-13(12)10-18)19-15(22)21-7-5-17(6-8-21)11-20(2)16(23)24-17/h3-4,9H,5-8,11H2,1-2H3,(H,19,22)
• InChIKey: IZWLYNMVSQTXKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyano-4-methylphenyl)-3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-(3-cyano-4-methylphenyl)-3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• 别名: N-(3-cyano-4-methylphenyl)-3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.446676
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3195157
• LogD (pH = 7.4): 1.3195153
• Log P: 1.3195157
• 摩尔折射率: 89.4204 cm^3
• 极化性: 33.321163 Å^3
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.33
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 1