N-[2-(4-fluorophenyl)ethyl]-2-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}acetamide

• ChemBase编号: 860652
• 分子式: C20H29FN4O2
• 平均质量: 376.4682632
• 单一同位素质量: 376.22745441
• SMILES: C12(N(CCN(C1)CC(=O)NCCc1ccc(F)cc1)C)CCC(=O)NCC2
• Canonical SMILES: O=C(CN1CCN(C2(C1)CCNC(=O)CC2)C)NCCc1ccc(cc1)F
• InChI: InChI=1S/C20H29FN4O2/c1-24-12-13-25(15-20(24)8-6-18(26)23-11-9-20)14-19(27)22-10-7-16-2-4-17(21)5-3-16/h2-5H,6-15H2,1H3,(H,22,27)(H,23,26)
• InChIKey: RHHLYLPBZMWWTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-2-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}acetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-2-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}acetamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-2-(1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.492277
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5616398
• LogD (pH = 7.4): -0.8264913
• Log P: 0.38020334
• 摩尔折射率: 103.1398 cm^3
• 极化性: 39.79408 Å^3
• 极化表面积: 64.68 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: 4
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.49
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5