2-{2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-N-(propan-2-yl)acetamide

• ChemBase编号: 732579
• 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(CC(=O)NC(C)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)CC(=O)NC(C)C)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C22H33N3O2/c1-4-25-16-22(14-19(21(25)27)18-8-6-5-7-9-18)10-12-24(13-11-22)15-20(26)23-17(2)3/h5-9,17,19H,4,10-16H2,1-3H3,(H,23,26)
• InChIKey: FWFFKPCODOUILQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.432238
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42780808
• LogD (pH = 7.4): 1.2841462
• Log P: 1.7764107
• 摩尔折射率: 108.5392 cm^3
• 极化性: 42.278072 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.94
• LOG S: -4.42
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5