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

• ChemBase编号: 833855
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(CC(=O)NC1CC1)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)CC(=O)NC2CC2)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C22H31N3O2/c1-2-25-16-22(14-19(21(25)27)17-6-4-3-5-7-17)10-12-24(13-11-22)15-20(26)23-18-8-9-18/h3-7,18-19H,2,8-16H2,1H3,(H,23,26)
• InChIKey: OUOGPBIOSKXUJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.314221
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.70940435
• LogD (pH = 7.4): 0.9949324
• Log P: 1.4685923
• 摩尔折射率: 106.583 cm^3
• 极化性: 41.54803 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: 2.42
• LOG S: -3.96
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5