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

• ChemBase编号: 848716
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)NCCc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C19H27N3O3/c1-21-12-3-9-19(17(21)23)10-13-22(14-19)18(24)20-11-8-15-4-6-16(25-2)7-5-15/h4-7H,3,8-14H2,1-2H3,(H,20,24)
• InChIKey: LRAZRRIQTCZIFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.258612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1145661
• LogD (pH = 7.4): 1.1145664
• Log P: 1.1145664
• 摩尔折射率: 96.2764 cm^3
• 极化性: 37.050163 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.4
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4