methyl (2S,4R)-4-(2,3-dimethyl-1H-indole-7-amido)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 753691
• 分子式: C24H26FN3O3
• 平均质量: 423.4799432
• 单一同位素质量: 423.19581993
• SMILES: c12[nH]c(c(c2cccc1C(=O)N[C@@H]1C[C@H](N(C1)Cc1ccc(F)cc1)C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)F)NC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C24H26FN3O3/c1-14-15(2)26-22-19(14)5-4-6-20(22)23(29)27-18-11-21(24(30)31-3)28(13-18)12-16-7-9-17(25)10-8-16/h4-10,18,21,26H,11-13H2,1-3H3,(H,27,29)/t18-,21+/m1/s1
• InChIKey: MTDGAHVQYBROCE-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(2,3-dimethyl-1H-indole-7-amido)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(2,3-dimethyl-1H-indole-7-amido)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[(2,3-dimethyl-1H-indol-7-yl)carbonyl]amino}-1-(4-fluorobenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.884393
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2948327
• LogD (pH = 7.4): 3.525268
• Log P: 3.529162
• 摩尔折射率: 117.3242 cm^3
• 极化性: 45.588665 Å^3
• 极化表面积: 74.43 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: 4
• 质子供体: 2
• Log P: 4.24
• LOG S: -6.25
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5