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

• ChemBase编号: 730436
• 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)c2c(c3cc(ccc3)C)cccc2)CC1
• Canonical SMILES: Cc1cccc(c1)c1ccccc1C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C23H26N2O2/c1-17-7-5-8-18(15-17)19-9-3-4-10-20(19)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: WNZRAJQXZMDGRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[2-(3-methylphenyl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[2-(3-methylphenyl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[(3'-methylbiphenyl-2-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: 42.220642 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: 2.42
• LOG S: -3.91
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2