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

• ChemBase编号: 649588
• 分子式: C28H26ClN3O4
• 平均质量: 503.97674
• 单一同位素质量: 503.16118401
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N[C@@H]1C[C@H](N(C1)Cc1cc(O)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)O)NC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C28H26ClN3O4/c1-36-28(35)24-14-20(16-32(24)15-17-6-5-9-21(33)12-17)30-27(34)26-25(18-7-3-2-4-8-18)22-13-19(29)10-11-23(22)31-26/h2-13,20,24,31,33H,14-16H2,1H3,(H,30,34)/t20-,24+/m1/s1
• InChIKey: IURRHJGLEQMMFS-YKSBVNFPSA-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-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[(5-chloro-3-phenyl-1H-indol-2-yl)carbonyl]amino}-1-(3-hydroxybenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 9.415554
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.2682505
• LogD (pH = 7.4): 4.532264
• Log P: 4.541183
• 摩尔折射率: 138.7163 cm^3
• 极化性: 55.83845 Å^3
• 极化表面积: 94.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 5.03
• LOG S: -6.95
• 极化表面积: 94.66 Å^2
• 可自由旋转的化学键: 6