3-{2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 657583
• 分子式: C16H16FN5O3
• 平均质量: 345.3283432
• 单一同位素质量: 345.12371762
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C(c2nc3c([nH]2)ccc(c3)F)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H16FN5O3/c17-9-3-4-10-11(6-9)20-15(19-10)12-2-1-5-21(12)14(24)8-22-13(23)7-18-16(22)25/h3-4,6,12H,1-2,5,7-8H2,(H,18,25)(H,19,20)
• InChIKey: YCYGJYMSRKZWLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.333978
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.37301752
• LogD (pH = 7.4): -0.26542166
• Log P: -0.26379815
• 摩尔折射率: 83.9958 cm^3
• 极化性: 33.148453 Å^3
• 极化表面积: 98.4 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: 4
• 质子供体: 2
• Log P: 0.02
• LOG S: -3.04
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3