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

• ChemBase编号: 545205
• 分子式: C30H30ClN3O6
• 平均质量: 564.0287
• 单一同位素质量: 563.18231338
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N[C@H]1C[C@H](N(Cc2cc(c(c(c2)OC)O)OC)C1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cc(OC)c(c(c1)OC)O)NC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C30H30ClN3O6/c1-38-24-11-17(12-25(39-2)28(24)35)15-34-16-20(14-23(34)30(37)40-3)32-29(36)27-26(18-7-5-4-6-8-18)21-13-19(31)9-10-22(21)33-27/h4-13,20,23,33,35H,14-16H2,1-3H3,(H,32,36)/t20-,23-/m0/s1
• InChIKey: MOQGFNORTZNYSU-REWPJTCUSA-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-hydroxy-3,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-{[(5-chloro-3-phenyl-1H-indol-2-yl)carbonyl]amino}-1-(4-hydroxy-3,5-dimethoxybenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 9.321754
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.074883
• LogD (pH = 7.4): 4.2184405
• Log P: 4.2258406
• 摩尔折射率: 151.6427 cm^3
• 极化性: 60.869797 Å^3
• 极化表面积: 113.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 4.65
• LOG S: -6.79
• 极化表面积: 113.12 Å^2
• 可自由旋转的化学键: 6