7-methyl-2-[3-(2-methylphenyl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 745833
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2cc(c3c(C)cccc3)ccc2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C23H26N2O2/c1-17-7-3-4-10-20(17)18-8-5-9-19(15-18)21(26)25-14-12-23(16-25)11-6-13-24(2)22(23)27/h3-5,7-10,15H,6,11-14,16H2,1-2H3
• InChIKey: LHPJSFDHUVBHDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[3-(2-methylphenyl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[3-(2-methylphenyl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[(2'-methylbiphenyl-3-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3837936
• LogD (pH = 7.4): 3.383794
• Log P: 3.383794
• 摩尔折射率: 107.7201 cm^3
• 极化性: 42.21649 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: 2.72
• LOG S: -4.17
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2