2-(2,3-dihydro-1H-indol-1-yl)-1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 434770
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CN2c3c(CC2)cccc3)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)CN1CCc2c1cccc2
• InChI: InChI=1S/C21H21FN4O/c22-15-7-8-16-17(12-15)24-21(23-16)19-6-3-10-26(19)20(27)13-25-11-9-14-4-1-2-5-18(14)25/h1-2,4-5,7-8,12,19H,3,6,9-11,13H2,(H,23,24)
• InChIKey: GXYRKTNUNQRCOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-indol-1-yl)-1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dihydroindol-1-yl)-1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethanone
• 别名: 2-[1-(2,3-dihydro-1H-indol-1-ylacetyl)-2-pyrrolidinyl]-5-fluoro-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.467252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9747052
• LogD (pH = 7.4): 3.0823143
• Log P: 3.0839245
• 摩尔折射率: 101.8492 cm^3
• 极化性: 39.42911 Å^3
• 极化表面积: 52.23 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: 2
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.4
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3