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

• ChemBase编号: 714332
• 分子式: C29H28ClN3O5
• 平均质量: 534.00272
• 单一同位素质量: 533.17174869
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N[C@@H]1C[C@H](N(C1)Cc1cc(c(cc1)OC)O)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1)O)OC)NC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C29H28ClN3O5/c1-37-25-11-8-17(12-24(25)34)15-33-16-20(14-23(33)29(36)38-2)31-28(35)27-26(18-6-4-3-5-7-18)21-13-19(30)9-10-22(21)32-27/h3-13,20,23,32,34H,14-16H2,1-2H3,(H,31,35)/t20-,23+/m1/s1
• InChIKey: REGJOYWVMYYRRW-OFNKIYASSA-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-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[(5-chloro-3-phenyl-1H-indol-2-yl)carbonyl]amino}-1-(3-hydroxy-4-methoxybenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 9.850195
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.230597
• LogD (pH = 7.4): 4.3796806
• Log P: 4.383512
• 摩尔折射率: 145.1795 cm^3
• 极化性: 58.351044 Å^3
• 极化表面积: 103.89 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: 6
• 质子供体: 3
• Log P: 4.88
• LOG S: -6.85
• 极化表面积: 103.89 Å^2
• 可自由旋转的化学键: 6