N-(2,4-dichloro-3-methylphenyl)-3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carboxamide

• ChemBase编号: 762140
• 分子式: C16H19Cl2N3O3
• 平均质量: 372.24636
• 单一同位素质量: 371.08034684
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)Nc1c(c(c(cc1)Cl)C)Cl)CCC2)C
• Canonical SMILES: O=C(N1CCCC2(C1)OC(=O)N(C2)C)Nc1ccc(c(c1Cl)C)Cl
• InChI: InChI=1S/C16H19Cl2N3O3/c1-10-11(17)4-5-12(13(10)18)19-14(22)21-7-3-6-16(9-21)8-20(2)15(23)24-16/h4-5H,3,6-9H2,1-2H3,(H,19,22)
• InChIKey: COONPDACMFWRBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dichloro-3-methylphenyl)-3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carboxamide
• IUPAC传统名: N-(2,4-dichloro-3-methylphenyl)-3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carboxamide
• 别名: N-(2,4-dichloro-3-methylphenyl)-3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.051183
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1289117
• LogD (pH = 7.4): 3.1289027
• Log P: 3.1289117
• 摩尔折射率: 93.0876 cm^3
• 极化性: 35.330746 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.87
• LOG S: -4.37
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 1