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

• ChemBase编号: 518635
• 分子式: C25H28ClN3O3
• 平均质量: 453.96112
• 单一同位素质量: 453.18191945
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N[C@@H]1C[C@H](N(Cc2c(ccc(c2)C)C)C1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cc(C)ccc1C)NC(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C25H28ClN3O3/c1-14-5-6-15(2)17(9-14)12-29-13-19(11-22(29)25(31)32-4)27-24(30)23-16(3)20-10-18(26)7-8-21(20)28-23/h5-10,19,22,28H,11-13H2,1-4H3,(H,27,30)/t19-,22+/m1/s1
• InChIKey: PIXUWCXJSYAVKZ-KNQAVFIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.436348
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.901615
• LogD (pH = 7.4): 4.706832
• Log P: 4.7377872
• 摩尔折射率: 126.7228 cm^3
• 极化性: 49.57077 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: 5.41
• LOG S: -6.55
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5