N-(4-methoxy-2-methylphenyl)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 830373
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)Nc2c(cc(cc2)OC)C)CC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C18H25N3O3/c1-13-11-14(24-3)5-6-15(13)19-17(23)21-10-8-18(12-21)7-4-9-20(2)16(18)22/h5-6,11H,4,7-10,12H2,1-3H3,(H,19,23)
• InChIKey: HLTWKHRSSHEKNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-(4-methoxy-2-methylphenyl)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.250934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6324217
• LogD (pH = 7.4): 1.6324219
• Log P: 1.632422
• 摩尔折射率: 93.5084 cm^3
• 极化性: 35.126217 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.71
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2