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

• ChemBase编号: 863065
• 分子式: C31H32ClN3O4
• 平均质量: 546.05648
• 单一同位素质量: 545.2081342
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N[C@H]1C[C@H](N(Cc2cc(c(cc2C)OC)C)C1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cc(C)c(cc1C)OC)NC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C31H32ClN3O4/c1-18-13-27(38-3)19(2)12-21(18)16-35-17-23(15-26(35)31(37)39-4)33-30(36)29-28(20-8-6-5-7-9-20)24-14-22(32)10-11-25(24)34-29/h5-14,23,26,34H,15-17H2,1-4H3,(H,33,36)/t23-,26-/m0/s1
• InChIKey: PDGJFXYZLRZLGF-OZXSUGGESA-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-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-{[(5-chloro-3-phenyl-1H-indol-2-yl)carbonyl]amino}-1-(4-methoxy-2,5-dimethylbenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 12.31239
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.0575595
• LogD (pH = 7.4): 5.6949973
• Log P: 5.71392
• 摩尔折射率: 153.281 cm^3
• 极化性: 61.287216 Å^3
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 6.56
• LOG S: -8.29
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 6