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

• ChemBase编号: 497768
• 分子式: C28H25ClFN3O3
• 平均质量: 505.9678032
• 单一同位素质量: 505.15684758
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N[C@@H]1C[C@H](N(C1)Cc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)F)NC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C28H25ClFN3O3/c1-36-28(35)24-14-21(16-33(24)15-17-7-10-20(30)11-8-17)31-27(34)26-25(18-5-3-2-4-6-18)22-13-19(29)9-12-23(22)32-26/h2-13,21,24,32H,14-16H2,1H3,(H,31,34)/t21-,24+/m1/s1
• InChIKey: BPHYDESCTYMPMR-QPPBQGQZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[(5-chloro-3-phenyl-1H-indol-2-yl)carbonyl]amino}-1-(4-fluorobenzyl)-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): 4.747665
• LogD (pH = 7.4): 4.983434
• Log P: 4.9874506
• 摩尔折射率: 136.9518 cm^3
• 极化性: 54.876938 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: 5.84
• LOG S: -7.66
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6