2-{8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-N-[2-(4-fluorophenyl)ethyl]acetamide

• ChemBase编号: 488396
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: N1(C(=O)CCC2(C1)CN(CC(=O)NCCc1ccc(F)cc1)CCC2)CC
• Canonical SMILES: CCN1CC2(CCCN(C2)CC(=O)NCCc2ccc(cc2)F)CCC1=O
• InChI: InChI=1S/C21H30FN3O2/c1-2-25-16-21(11-8-20(25)27)10-3-13-24(15-21)14-19(26)23-12-9-17-4-6-18(22)7-5-17/h4-7H,2-3,8-16H2,1H3,(H,23,26)
• InChIKey: NEPDBJLMVJXKBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-N-[2-(4-fluorophenyl)ethyl]acetamide
• IUPAC传统名: 2-{8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-N-[2-(4-fluorophenyl)ethyl]acetamide
• 别名: 2-(8-ethyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.05369
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.40757695
• LogD (pH = 7.4): 1.2515289
• Log P: 1.6379813
• 摩尔折射率: 104.1323 cm^3
• 极化性: 40.101814 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.32
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6