3-{2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-N,N-dimethylpropanamide

• ChemBase编号: 464114
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(CCC(=O)N(C)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)CCC(=O)N(C)C)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C22H33N3O2/c1-4-25-17-22(16-19(21(25)27)18-8-6-5-7-9-18)11-14-24(15-12-22)13-10-20(26)23(2)3/h5-9,19H,4,10-17H2,1-3H3
• InChIKey: FZNMDIUIYXLKNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-N,N-dimethylpropanamide
• IUPAC传统名: 3-{2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-N,N-dimethylpropanamide
• 别名: 3-(2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-N,N-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8866496
• LogD (pH = 7.4): -0.5100668
• Log P: 1.4637166
• 摩尔折射率: 108.9679 cm^3
• 极化性: 42.278072 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.63
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5