9-ethyl-1-methyl-4-(3-phenylpropanoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 756119
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCc2ccccc2)CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)CCc1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-3-23-14-13-21(12-11-20(23)26)17-24(16-15-22(21)2)19(25)10-9-18-7-5-4-6-8-18/h4-8H,3,9-17H2,1-2H3
• InChIKey: NJPJHWZHVNHQIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-(3-phenylpropanoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-(3-phenylpropanoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-(3-phenylpropanoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8160724
• LogD (pH = 7.4): 0.90347505
• Log P: 1.4159372
• 摩尔折射率: 103.9917 cm^3
• 极化性: 40.437134 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.14
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4