3-methyl-8-[2-(3-methylphenyl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 555685
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(c3cc(ccc3)C)cccc1)CC2)C
• Canonical SMILES: Cc1cccc(c1)c1ccccc1C(=O)N1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C22H24N2O3/c1-16-6-5-7-17(14-16)18-8-3-4-9-19(18)20(25)24-12-10-22(11-13-24)15-23(2)21(26)27-22/h3-9,14H,10-13,15H2,1-2H3
• InChIKey: PMNRMONKQKIFCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[2-(3-methylphenyl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-[2-(3-methylphenyl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-[(3'-methylbiphenyl-2-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0571203
• LogD (pH = 7.4): 3.0571203
• Log P: 3.0571203
• 摩尔折射率: 104.3737 cm^3
• 极化性: 41.049545 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.07
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2