4-methyl-9-(4-phenylbenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 822683
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1(C(=O)COC2(C1)CCN(C(=O)c1ccc(cc1)c1ccccc1)CC2)C
• Canonical SMILES: CN1CC2(CCN(CC2)C(=O)c2ccc(cc2)c2ccccc2)OCC1=O
• InChI: InChI=1S/C22H24N2O3/c1-23-16-22(27-15-20(23)25)11-13-24(14-12-22)21(26)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10H,11-16H2,1H3
• InChIKey: XOTUIIXYMNHSSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-9-(4-phenylbenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 4-methyl-9-(4-phenylbenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(biphenyl-4-ylcarbonyl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 19.799921
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7502861
• LogD (pH = 7.4): 1.7502863
• Log P: 1.7502863
• 摩尔折射率: 104.1623 cm^3
• 极化性: 41.124306 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.38
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2