7-[3-(4-ethylphenyl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 480910
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)CCc1ccc(cc1)CC)CC2)C
• Canonical SMILES: CCc1ccc(cc1)CCC(=O)N1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C18H24N2O3/c1-3-14-4-6-15(7-5-14)8-9-16(21)20-11-10-18(13-20)12-19(2)17(22)23-18/h4-7H,3,8-13H2,1-2H3
• InChIKey: CDNBRTVKZRYFNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(4-ethylphenyl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[3-(4-ethylphenyl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[3-(4-ethylphenyl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2192378
• LogD (pH = 7.4): 2.219238
• Log P: 2.219238
• 摩尔折射率: 87.6255 cm^3
• 极化性: 34.007603 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.46
• LOG S: -3.61
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4