N-[2-(4-fluorophenyl)ethyl]-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 719723
• 分子式: C17H23FN4O2
• 平均质量: 334.3885232
• 单一同位素质量: 334.18050422
• SMILES: C(=O)(N1CCC2(C(=O)NCCN2)CC1)NCCc1ccc(F)cc1
• Canonical SMILES: O=C(N1CCC2(CC1)NCCNC2=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C17H23FN4O2/c18-14-3-1-13(2-4-14)5-8-20-16(24)22-11-6-17(7-12-22)15(23)19-9-10-21-17/h1-4,21H,5-12H2,(H,19,23)(H,20,24)
• InChIKey: PPGRKCSIOQGJNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 14.036097
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.6337267
• LogD (pH = 7.4): -0.15239446
• Log P: 0.05812775
• 摩尔折射率: 88.4474 cm^3
• 极化性: 33.91312 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.74
• LOG S: -2.27
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 3