4-fluoro-N-(2-{[5-oxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]formamido}ethyl)benzamide

• ChemBase编号: 843552
• 分子式: C20H21FN4O3
• 平均质量: 384.4041432
• 单一同位素质量: 384.15976877
• SMILES: N1(C(=O)CC(C1)C(=O)NCCNC(=O)c1ccc(cc1)F)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H21FN4O3/c21-17-3-1-15(2-4-17)19(27)23-9-10-24-20(28)16-11-18(26)25(13-16)12-14-5-7-22-8-6-14/h1-8,16H,9-13H2,(H,23,27)(H,24,28)
• InChIKey: GSBBNYLKDLGDTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-(2-{[5-oxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]formamido}ethyl)benzamide
• IUPAC传统名: 4-fluoro-N-(2-{[5-oxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]formamido}ethyl)benzamide
• 别名: N-{2-[(4-fluorobenzoyl)amino]ethyl}-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.321151
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14461194
• LogD (pH = 7.4): -0.036627606
• Log P: -0.035007946
• 摩尔折射率: 100.6956 cm^3
• 极化性: 38.00829 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.06
• LOG S: -2.06
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 7