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

• ChemBase编号: 604648
• 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)c1ccc(c3c(OC)cccc3)cc1)CC2)C
• Canonical SMILES: COc1ccccc1c1ccc(cc1)C(=O)N1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C23H26N2O3/c1-24-16-23(15-21(24)26)11-13-25(14-12-23)22(27)18-9-7-17(8-10-18)19-5-3-4-6-20(19)28-2/h3-10H,11-16H2,1-2H3
• InChIKey: KSSAFJUXGQOVIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(2-methoxyphenyl)benzoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[4-(2-methoxyphenyl)benzoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2'-methoxy-4-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: 42.954983 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: 1.72
• LOG S: -3.43
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3