methyl (2S,4R)-1-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylate

• ChemBase编号: 845432
• 分子式: C17H19FN2O4
• 平均质量: 334.3421632
• 单一同位素质量: 334.13288532
• SMILES: N1(C(=O)Cc2c([nH]c3c2cccc3F)C)[C@H](C(=O)OC)C[C@H](C1)O
• Canonical SMILES: Cc1c(CC(=O)N2C[C@@H](C[C@H]2C(=O)OC)O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C17H19FN2O4/c1-9-12(11-4-3-5-13(18)16(11)19-9)7-15(22)20-8-10(21)6-14(20)17(23)24-2/h3-5,10,14,19,21H,6-8H2,1-2H3/t10-,14+/m1/s1
• InChIKey: DOGSTXBFUZGWMQ-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-[(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.375708
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.78636235
• LogD (pH = 7.4): 0.78636235
• Log P: 0.7863624
• 摩尔折射率: 84.8917 cm^3
• 极化性: 33.59514 Å^3
• 极化表面积: 82.63 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: 2
• Log P: 2.31
• LOG S: -3.61
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 4