2,4-dimethoxy-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide

• ChemBase编号: 832352
• 分子式: C27H36N2O4
• 平均质量: 452.58574
• 单一同位素质量: 452.26750764
• SMILES: c1(C(=O)NCC2OC3(CCN(CC3)CCCc3ccccc3)CC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)NCC1CCC2(O1)CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C27H36N2O4/c1-31-22-10-11-24(25(19-22)32-2)26(30)28-20-23-12-13-27(33-23)14-17-29(18-15-27)16-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-11,19,23H,6,9,12-18,20H2,1-2H3,(H,28,30)
• InChIKey: IEZSACNJGQYNAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.212052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15067229
• LogD (pH = 7.4): 1.3555036
• Log P: 3.5590866
• 摩尔折射率: 130.5235 cm^3
• 极化性: 50.574837 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.36
• LOG S: -5.97
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7