N-{[8-(4-chlorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide

• ChemBase编号: 346387
• 分子式: C23H31ClN2O3
• 平均质量: 418.95684
• 单一同位素质量: 418.20232054
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)C3CCCCC3)CC2)CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)N1CCC2(CC1)CCC(O2)CNC(=O)C1CCCCC1
• InChI: InChI=1S/C23H31ClN2O3/c24-19-8-6-18(7-9-19)22(28)26-14-12-23(13-15-26)11-10-20(29-23)16-25-21(27)17-4-2-1-3-5-17/h6-9,17,20H,1-5,10-16H2,(H,25,27)
• InChIKey: WWWMLZUOPSNWCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(4-chlorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide
• IUPAC传统名: N-{[8-(4-chlorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide
• 别名: N-{[8-(4-chlorobenzoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.481115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.361167
• LogD (pH = 7.4): 3.3611672
• Log P: 3.3611672
• 摩尔折射率: 113.9067 cm^3
• 极化性: 44.228382 Å^3
• 极化表面积: 58.64 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: 3.02
• LOG S: -6.67
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4