methyl (2S,4S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[4-(3-fluorophenyl)benzamido]pyrrolidine-2-carboxylate

• ChemBase编号: 429301
• 分子式: C26H24ClFN2O4
• 平均质量: 482.9311632
• 单一同位素质量: 482.14086316
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2ccc(c3cc(F)ccc3)cc2)C1)Cc1c(ccc(c1)Cl)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cc(Cl)ccc1O)NC(=O)c1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C26H24ClFN2O4/c1-34-26(33)23-13-22(15-30(23)14-19-11-20(27)9-10-24(19)31)29-25(32)17-7-5-16(6-8-17)18-3-2-4-21(28)12-18/h2-12,22-23,31H,13-15H2,1H3,(H,29,32)/t22-,23-/m0/s1
• InChIKey: FRLQTHBIFSZSHM-GOTSBHOMSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[4-(3-fluorophenyl)benzamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[4-(3-fluorophenyl)benzamido]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(5-chloro-2-hydroxybenzyl)-4-{[(3'-fluoro-4-biphenylyl)carbonyl]amino}-L-prolinate

理论计算性质

JChem

• Acid pKa: 8.167584
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.317507
• LogD (pH = 7.4): 4.5887914
• Log P: 4.665122
• 摩尔折射率: 127.9687 cm^3
• 极化性: 50.273422 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.39
• LOG S: -6.39
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6