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

• ChemBase编号: 380870
• 分子式: C25H28ClN3O3
• 平均质量: 453.96112
• 单一同位素质量: 453.18191945
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N[C@@H]1C[C@H](N(C1)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1CC(C)C)NC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C25H28ClN3O3/c1-15(2)13-29-14-18(12-21(29)25(31)32-3)27-24(30)23-22(16-7-5-4-6-8-16)19-11-17(26)9-10-20(19)28-23/h4-11,15,18,21,28H,12-14H2,1-3H3,(H,27,30)/t18-,21+/m1/s1
• InChIKey: QHRRMGFNNMOZQE-NQIIRXRSSA-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-(2-methylpropyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-(2-methylpropyl)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[(5-chloro-3-phenyl-1H-indol-2-yl)carbonyl]amino}-1-isobutyl-L-prolinate

理论计算性质

JChem

• Acid pKa: 12.312391
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0236793
• LogD (pH = 7.4): 4.2624383
• Log P: 4.3645787
• 摩尔折射率: 125.867 cm^3
• 极化性: 51.172184 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.41
• LOG S: -6.7
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5