7-methyl-2-(4-propylbenzoyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 586280
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2ccc(cc2)CCC)CC1
• Canonical SMILES: CCCc1ccc(cc1)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C19H26N2O2/c1-3-5-15-6-8-16(9-7-15)17(22)21-13-11-19(14-21)10-4-12-20(2)18(19)23/h6-9H,3-5,10-14H2,1-2H3
• InChIKey: DWHRRDLQCKCXGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-(4-propylbenzoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-(4-propylbenzoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-(4-propylbenzoyl)-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): 2.6257057
• LogD (pH = 7.4): 2.625706
• Log P: 2.625706
• 摩尔折射率: 91.7859 cm^3
• 极化性: 34.92998 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.23
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3