N-(2,4-dichloro-3-methylphenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 560963
• 分子式: C16H20Cl2N2O3
• 平均质量: 359.2476
• 单一同位素质量: 358.08509787
• SMILES: C(=O)(N1CCC2(OCC(C2)O)CC1)Nc1c(c(c(cc1)Cl)C)Cl
• Canonical SMILES: OC1COC2(C1)CCN(CC2)C(=O)Nc1ccc(c(c1Cl)C)Cl
• InChI: InChI=1S/C16H20Cl2N2O3/c1-10-12(17)2-3-13(14(10)18)19-15(22)20-6-4-16(5-7-20)8-11(21)9-23-16/h2-3,11,21H,4-9H2,1H3,(H,19,22)
• InChIKey: NGNZFVAJVBYEBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dichloro-3-methylphenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-(2,4-dichloro-3-methylphenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• 别名: N-(2,4-dichloro-3-methylphenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 12.0612335
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.189328
• LogD (pH = 7.4): 2.1893191
• Log P: 2.1893282
• 摩尔折射率: 91.2659 cm^3
• 极化性: 34.7078 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.75
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 1