3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 485849
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: N1([C@H](C(=O)N2CCOCC2)CCC1)C(=O)CCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCC(=O)N1CCC[C@H]1C(=O)N1CCOCC1
• InChI: InChI=1S/C19H23FN4O3/c20-13-3-4-14-15(12-13)22-17(21-14)5-6-18(25)24-7-1-2-16(24)19(26)23-8-10-27-11-9-23/h3-4,12,16H,1-2,5-11H2,(H,21,22)/t16-/m0/s1
• InChIKey: UCUFHTMNLSNMTG-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one
• 别名: 5-fluoro-2-{3-[(2S)-2-(morpholin-4-ylcarbonyl)pyrrolidin-1-yl]-3-oxopropyl}-1H-benzimidazole (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.900875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27100876
• LogD (pH = 7.4): 0.5041108
• Log P: 0.5081891
• 摩尔折射率: 96.1955 cm^3
• 极化性: 38.09189 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.77
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4