N-({8-[2-(3,4-dimethoxyphenyl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)cyclohexanecarboxamide

• ChemBase编号: 364684
• 分子式: C26H38N2O5
• 平均质量: 458.59032
• 单一同位素质量: 458.27807233
• SMILES: N1(C(=O)Cc2cc(c(cc2)OC)OC)CCC2(OC(CNC(=O)C3CCCCC3)CC2)CC1
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)C1CCCCC1
• InChI: InChI=1S/C26H38N2O5/c1-31-22-9-8-19(16-23(22)32-2)17-24(29)28-14-12-26(13-15-28)11-10-21(33-26)18-27-25(30)20-6-4-3-5-7-20/h8-9,16,20-21H,3-7,10-15,17-18H2,1-2H3,(H,27,30)
• InChIKey: BGVRTPMIWWIOBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[2-(3,4-dimethoxyphenyl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)cyclohexanecarboxamide
• IUPAC传统名: N-({8-[2-(3,4-dimethoxyphenyl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)cyclohexanecarboxamide
• 别名: N-({8-[2-(3,4-dimethoxyphenyl)acetyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.717825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.421945
• LogD (pH = 7.4): 2.4219453
• Log P: 2.4219453
• 摩尔折射率: 126.0797 cm^3
• 极化性: 49.44921 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.53
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5