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

• ChemBase编号: 348059
• 分子式: C23H32N2O5
• 平均质量: 416.51058
• 单一同位素质量: 416.23112213
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)Cc3cc(c(cc3)OC)OC)CC2)CC1)C1CC1
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)NCC1CCC2(O1)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C23H32N2O5/c1-28-19-6-3-16(13-20(19)29-2)14-21(26)24-15-18-7-8-23(30-18)9-11-25(12-10-23)22(27)17-4-5-17/h3,6,13,17-18H,4-5,7-12,14-15H2,1-2H3,(H,24,26)
• InChIKey: BENQFOBUWASFMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2180195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0882392
• LogD (pH = 7.4): 1.0882394
• Log P: 1.0882394
• 摩尔折射率: 112.2767 cm^3
• 极化性: 43.938744 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: 2.13
• LOG S: -4.48
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5