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

• ChemBase编号: 734189
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(C(=O)C(CC)CC)CC1
• Canonical SMILES: CCC(C(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1)C)CC
• InChI: InChI=1S/C22H32N2O2/c1-4-19(5-2)20(25)24-13-11-22(16-24)10-7-12-23(21(22)26)15-18-9-6-8-17(3)14-18/h6,8-9,14,19H,4-5,7,10-13,15-16H2,1-3H3
• InChIKey: BYUSFQKXTVAVHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethylbutanoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-ethylbutanoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2-ethylbutanoyl)-7-(3-methylbenzyl)-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): 3.7395258
• LogD (pH = 7.4): 3.7395267
• Log P: 3.7395267
• 摩尔折射率: 104.9294 cm^3
• 极化性: 40.6735 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.87
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3