N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 658896
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: c1(C(=O)NC2CC(=O)N(C2)Cc2cc(F)ccc2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H22FN3O3/c1-28-21-17(9-14-5-3-7-18(14)24-21)20(27)23-16-10-19(26)25(12-16)11-13-4-2-6-15(22)8-13/h2,4,6,8-9,16H,3,5,7,10-12H2,1H3,(H,23,27)
• InChIKey: XNOIGMKYIYRELV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.520617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2585561
• LogD (pH = 7.4): 2.259093
• Log P: 2.2591002
• 摩尔折射率: 102.0401 cm^3
• 极化性: 38.42409 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.22
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5