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

• ChemBase编号: 647296
• 分子式: C17H22ClN3O3
• 平均质量: 351.82788
• 单一同位素质量: 351.13496926
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)Nc2cc(c(cc2)OC)Cl)CC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C17H22ClN3O3/c1-20-8-3-6-17(15(20)22)7-9-21(11-17)16(23)19-12-4-5-14(24-2)13(18)10-12/h4-5,10H,3,6-9,11H2,1-2H3,(H,19,23)
• InChIKey: BPIUEIICUBPLGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.688516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.723045
• LogD (pH = 7.4): 1.723045
• Log P: 1.7230452
• 摩尔折射率: 93.272 cm^3
• 极化性: 35.294178 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: 1.8
• LOG S: -3.3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2