methyl (2S,4S)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-[(2,6-difluorophenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 610831
• 分子式: C28H24ClF2N3O3
• 平均质量: 523.9582664
• 单一同位素质量: 523.14742576
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N[C@H]1C[C@H](N(Cc2c(F)cccc2F)C1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1c(F)cccc1F)NC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C28H24ClF2N3O3/c1-37-28(36)24-13-18(14-34(24)15-20-21(30)8-5-9-22(20)31)32-27(35)26-25(16-6-3-2-4-7-16)19-12-17(29)10-11-23(19)33-26/h2-12,18,24,33H,13-15H2,1H3,(H,32,35)/t18-,24-/m0/s1
• InChIKey: NJVNRPHQRRKBNT-UUOWRZLLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-[(2,6-difluorophenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-[(2,6-difluorophenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-{[(5-chloro-3-phenyl-1H-indol-2-yl)carbonyl]amino}-1-(2,6-difluorobenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 12.312389
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.0970016
• LogD (pH = 7.4): 5.129714
• Log P: 5.130152
• 摩尔折射率: 137.1682 cm^3
• 极化性: 54.537556 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.98
• LOG S: -7.73
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6