methyl (2S,4R)-1-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4-hydroxypyrrolidine-2-carboxylate

• ChemBase编号: 739745
• 分子式: C16H18FNO4
• 平均质量: 307.3168232
• 单一同位素质量: 307.12198628
• SMILES: C1(C(=O)N2[C@H](C(=O)OC)C[C@H](C2)O)(CC1)c1c(F)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)C1(CC1)c1ccccc1F)O
• InChI: InChI=1S/C16H18FNO4/c1-22-14(20)13-8-10(19)9-18(13)15(21)16(6-7-16)11-4-2-3-5-12(11)17/h2-5,10,13,19H,6-9H2,1H3/t10-,13+/m1/s1
• InChIKey: AMBYAEZMRCFVEY-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4-hydroxypyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4-hydroxypyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-{[1-(2-fluorophenyl)cyclopropyl]carbonyl}-4-hydroxypyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.794669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1233138
• LogD (pH = 7.4): 1.1233138
• Log P: 1.1233138
• 摩尔折射率: 75.9288 cm^3
• 极化性: 29.640484 Å^3
• 极化表面积: 66.84 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: 2.05
• LOG S: -3.19
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4