2-methyl-9-[3-(2-methylphenyl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 824013
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)C)CC1)c1cc(c2c(C)cccc2)ccc1
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)C(=O)c1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C24H28N2O2/c1-18-6-3-4-9-21(18)19-7-5-8-20(16-19)23(28)26-14-12-24(13-15-26)11-10-22(27)25(2)17-24/h3-9,16H,10-15,17H2,1-2H3
• InChIKey: MDCQZLAWKIJJSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-[3-(2-methylphenyl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-[3-(2-methylphenyl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[(2'-methylbiphenyl-3-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3164282
• LogD (pH = 7.4): 3.3164284
• Log P: 3.3164284
• 摩尔折射率: 112.2693 cm^3
• 极化性: 44.062035 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.38
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2