N-ethyl-3-{6-oxa-9-azaspiro[4.5]decan-9-yl}-N-phenylpropanamide

• ChemBase编号: 548811
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C(=O)(N(c1ccccc1)CC)CCN1CC2(OCC1)CCCC2
• Canonical SMILES: CCN(c1ccccc1)C(=O)CCN1CCOC2(C1)CCCC2
• InChI: InChI=1S/C19H28N2O2/c1-2-21(17-8-4-3-5-9-17)18(22)10-13-20-14-15-23-19(16-20)11-6-7-12-19/h3-5,8-9H,2,6-7,10-16H2,1H3
• InChIKey: FGQHFOCULMZTAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-{6-oxa-9-azaspiro[4.5]decan-9-yl}-N-phenylpropanamide
• IUPAC传统名: N-ethyl-3-{6-oxa-9-azaspiro[4.5]decan-9-yl}-N-phenylpropanamide
• 别名: N-ethyl-3-(6-oxa-9-azaspiro[4.5]dec-9-yl)-N-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 19.849108
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.18137987
• LogD (pH = 7.4): 1.9420346
• Log P: 2.6203115
• 摩尔折射率: 92.2912 cm^3
• 极化性: 36.22787 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.57
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5