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

• ChemBase编号: 461055
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(C(=O)CC(C)C)CC1
• Canonical SMILES: CC(CC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1)C)C
• InChI: InChI=1S/C21H30N2O2/c1-16(2)12-19(24)23-11-9-21(15-23)8-5-10-22(20(21)25)14-18-7-4-6-17(3)13-18/h4,6-7,13,16H,5,8-12,14-15H2,1-3H3
• InChIKey: CVROBMDBHSKMPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylbutanoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3-methylbutanoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methylbenzyl)-2-(3-methylbutanoyl)-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): 3.0389905
• LogD (pH = 7.4): 3.038991
• Log P: 3.038991
• 摩尔折射率: 100.3025 cm^3
• 极化性: 38.830727 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.06
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3