2-(3-methoxyphenyl)-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 329551
• 分子式: C27H36N2O3
• 平均质量: 436.58634
• 单一同位素质量: 436.27259302
• SMILES: C12(OC(CNC(=O)Cc3cc(OC)ccc3)CC2)CCN(CC1)CCCc1ccccc1
• Canonical SMILES: COc1cccc(c1)CC(=O)NCC1CCC2(O1)CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C27H36N2O3/c1-31-24-11-5-9-23(19-24)20-26(30)28-21-25-12-13-27(32-25)14-17-29(18-15-27)16-6-10-22-7-3-2-4-8-22/h2-5,7-9,11,19,25H,6,10,12-18,20-21H2,1H3,(H,28,30)
• InChIKey: BRBHIXFPTJWYTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.583162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28850895
• LogD (pH = 7.4): 1.4933398
• Log P: 3.6969233
• 摩尔折射率: 128.1117 cm^3
• 极化性: 50.12223 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.95
• LOG S: -5.9
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8