8-[3-(4-methoxyphenyl)benzoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 616658
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1cc(c3ccc(cc3)OC)ccc1)CC2)C
• Canonical SMILES: COc1ccc(cc1)c1cccc(c1)C(=O)N1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C23H26N2O3/c1-24-16-23(15-21(24)26)10-12-25(13-11-23)22(27)19-5-3-4-18(14-19)17-6-8-20(28-2)9-7-17/h3-9,14H,10-13,15-16H2,1-2H3
• InChIKey: YCZANMSRZBXIBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(4-methoxyphenyl)benzoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[3-(4-methoxyphenyl)benzoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(4'-methoxy-3-biphenylyl)carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2007668
• LogD (pH = 7.4): 2.200767
• Log P: 2.200767
• 摩尔折射率: 109.0903 cm^3
• 极化性: 42.9494 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: 1.98
• LOG S: -3.65
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3