methyl (2S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(furan-2-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 338194
• 分子式: C18H18ClFN2O4
• 平均质量: 380.7979232
• 单一同位素质量: 380.09391297
• SMILES: N1(Cc2c(F)cccc2Cl)[C@H](C(=O)OC)C[C@H](NC(=O)c2occc2)C1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1c(F)cccc1Cl)NC(=O)c1ccco1
• InChI: InChI=1S/C18H18ClFN2O4/c1-25-18(24)15-8-11(21-17(23)16-6-3-7-26-16)9-22(15)10-12-13(19)4-2-5-14(12)20/h2-7,11,15H,8-10H2,1H3,(H,21,23)/t11-,15-/m0/s1
• InChIKey: TYWGQXRVHLTMIZ-NHYWBVRUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(furan-2-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(furan-2-amido)pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(2-chloro-6-fluorobenzyl)-4-(2-furoylamino)-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.121973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3662097
• LogD (pH = 7.4): 2.38151
• Log P: 2.3817086
• 摩尔折射率: 93.2425 cm^3
• 极化性: 35.768623 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.73
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5