N-(3-chloro-4-methoxyphenyl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide

• ChemBase编号: 515455
• 分子式: C16H21ClN2O3
• 平均质量: 324.80254
• 单一同位素质量: 324.12407022
• SMILES: C(=O)(N1CC2(OCC1)CCCC2)Nc1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C16H21ClN2O3/c1-21-14-5-4-12(10-13(14)17)18-15(20)19-8-9-22-16(11-19)6-2-3-7-16/h4-5,10H,2-3,6-9,11H2,1H3,(H,18,20)
• InChIKey: BPZUBLQWUZVSEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
• 别名: N-(3-chloro-4-methoxyphenyl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6614485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8311064
• LogD (pH = 7.4): 2.8311062
• Log P: 2.8311064
• 摩尔折射率: 86.0364 cm^3
• 极化性: 32.919197 Å^3
• 极化表面积: 50.8 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: 2.7
• LOG S: -3.87
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 2