4-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 719609
• 分子式: C18H17FN4O2
• 平均质量: 340.3515832
• 单一同位素质量: 340.13355402
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2cc(=O)n(cc2)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)c1ccn(c(=O)c1)C
• InChI: InChI=1S/C18H17FN4O2/c1-22-8-6-11(9-16(22)24)18(25)23-7-2-3-15(23)17-20-13-5-4-12(19)10-14(13)21-17/h4-6,8-10,15H,2-3,7H2,1H3,(H,20,21)
• InChIKey: NCMPBCAXMMPRIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
• 别名: 4-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}-1-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.466995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.051188
• LogD (pH = 7.4): 1.1587454
• Log P: 1.1603549
• 摩尔折射率: 90.9096 cm^3
• 极化性: 35.04454 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.03
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2