N-(3,4-dimethoxyphenyl)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 827738
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)Nc2cc(c(cc2)OC)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C18H25N3O4/c1-20-9-4-7-18(16(20)22)8-10-21(12-18)17(23)19-13-5-6-14(24-2)15(11-13)25-3/h5-6,11H,4,7-10,12H2,1-3H3,(H,19,23)
• InChIKey: QHOBASPCLODILA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethoxyphenyl)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-(3,4-dimethoxyphenyl)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-(3,4-dimethoxyphenyl)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.573889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96132904
• LogD (pH = 7.4): 0.961329
• Log P: 0.9613293
• 摩尔折射率: 94.9304 cm^3
• 极化性: 35.904552 Å^3
• 极化表面积: 71.11 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: 1.14
• LOG S: -2.71
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3