7-[3-(4-ethylphenyl)propanoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 760479
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)CCc2ccc(cc2)CC)CC2(OC(=O)NC2)CCC1
• Canonical SMILES: CCc1ccc(cc1)CCC(=O)N1CCCC2(C1)CNC(=O)O2
• InChI: InChI=1S/C18H24N2O3/c1-2-14-4-6-15(7-5-14)8-9-16(21)20-11-3-10-18(13-20)12-19-17(22)23-18/h4-7H,2-3,8-13H2,1H3,(H,19,22)
• InChIKey: ONNKGLAXWDJIBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(4-ethylphenyl)propanoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[3-(4-ethylphenyl)propanoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[3-(4-ethylphenyl)propanoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.073197
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5129244
• LogD (pH = 7.4): 2.5129237
• Log P: 2.5129247
• 摩尔折射率: 87.3734 cm^3
• 极化性: 34.007603 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.14
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4