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

• ChemBase编号: 853312
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)Cc1ccc(c3ccccc3)cc1)CC2)C
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H22N2O3/c1-22-14-21(26-20(22)25)11-12-23(15-21)19(24)13-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10H,11-15H2,1H3
• InChIKey: PSQCWTMXRKCMMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[2-(4-phenylphenyl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-[2-(4-phenylphenyl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-(4-biphenylylacetyl)-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): 2.4639046
• LogD (pH = 7.4): 2.4639046
• Log P: 2.4639046
• 摩尔折射率: 98.5185 cm^3
• 极化性: 39.497913 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.07
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3