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

• ChemBase编号: 477860
• 分子式: C31H32ClN3O5
• 平均质量: 562.05588
• 单一同位素质量: 561.20304882
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N[C@H]1C[C@H](N(C1)Cc1cc(c(cc1)OC)OCC)C(=O)OC
• Canonical SMILES: CCOc1cc(ccc1OC)CN1C[C@H](C[C@H]1C(=O)OC)NC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C31H32ClN3O5/c1-4-40-27-14-19(10-13-26(27)38-2)17-35-18-22(16-25(35)31(37)39-3)33-30(36)29-28(20-8-6-5-7-9-20)23-15-21(32)11-12-24(23)34-29/h5-15,22,25,34H,4,16-18H2,1-3H3,(H,33,36)/t22-,25-/m0/s1
• InChIKey: MSRIMOLZODGOOE-DHLKQENFSA-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-[(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-[(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-{[(5-chloro-3-phenyl-1H-indol-2-yl)carbonyl]amino}-1-(3-ethoxy-4-methoxybenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 12.312389
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.6458826
• LogD (pH = 7.4): 4.882186
• Log P: 4.886214
• 摩尔折射率: 154.4104 cm^3
• 极化性: 62.108677 Å^3
• 极化表面积: 92.89 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.88
• LOG S: -7.15
• 极化表面积: 92.89 Å^2
• 可自由旋转的化学键: 6