2-(2,2-dimethylpropanoyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 513738
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: C12(C(=O)N(CCCc3ccccc3)CCC2)CN(C(=O)C(C)(C)C)CC1
• Canonical SMILES: O=C(C(C)(C)C)N1CCC2(C1)CCCN(C2=O)CCCc1ccccc1
• InChI: InChI=1S/C22H32N2O2/c1-21(2,3)19(25)24-16-13-22(17-24)12-8-15-23(20(22)26)14-7-11-18-9-5-4-6-10-18/h4-6,9-10H,7-8,11-17H2,1-3H3
• InChIKey: TXXTWUPFWKDZOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylpropanoyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2,2-dimethylpropanoyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2,2-dimethylpropanoyl)-7-(3-phenylpropyl)-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): 3.6262107
• LogD (pH = 7.4): 3.6262124
• Log P: 3.6262124
• 摩尔折射率: 104.5432 cm^3
• 极化性: 40.753746 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: 2.62
• LOG S: -3.82
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5