1-methyl-8-(4-methylbenzoyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 314238
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(C(=O)c1ccc(cc1)C)CC2)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCC2(CC1)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C23H26N2O2/c1-17-8-10-19(11-9-17)21(26)25-14-12-23(13-15-25)16-20(22(27)24(23)2)18-6-4-3-5-7-18/h3-11,20H,12-16H2,1-2H3
• InChIKey: UNSQFVWJXFXYJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-(4-methylbenzoyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-methyl-8-(4-methylbenzoyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-methyl-8-(4-methylbenzoyl)-3-phenyl-1,8-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): 2.8659217
• LogD (pH = 7.4): 2.865922
• Log P: 2.865922
• 摩尔折射率: 107.1477 cm^3
• 极化性: 40.843815 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: 2.45
• LOG S: -3.94
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2