methyl (2S,4S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-(4-fluorobenzamido)pyrrolidine-2-carboxylate

• ChemBase编号: 317023
• 分子式: C20H20ClFN2O4
• 平均质量: 406.8352032
• 单一同位素质量: 406.10956303
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2ccc(cc2)F)C1)Cc1c(ccc(c1)Cl)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cc(Cl)ccc1O)NC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H20ClFN2O4/c1-28-20(27)17-9-16(23-19(26)12-2-5-15(22)6-3-12)11-24(17)10-13-8-14(21)4-7-18(13)25/h2-8,16-17,25H,9-11H2,1H3,(H,23,26)/t16-,17-/m0/s1
• InChIKey: AOKOBFKUCLBIIG-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-(4-fluorobenzamido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-(4-fluorobenzamido)pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(5-chloro-2-hydroxybenzyl)-4-[(4-fluorobenzoyl)amino]-L-prolinate

理论计算性质

JChem

• Acid pKa: 8.167476
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6795642
• LogD (pH = 7.4): 2.941868
• Log P: 3.0178967
• 摩尔折射率: 102.8325 cm^3
• 极化性: 39.42827 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 3.66
• LOG S: -4.59
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5