methyl (2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-(2-phenylbenzamido)pyrrolidine-2-carboxylate

• ChemBase编号: 828713
• 分子式: C26H25ClN2O4
• 平均质量: 464.9407
• 单一同位素质量: 464.15028497
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(c3ccccc3)cccc2)C1)Cc1c(ccc(c1)Cl)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cc(Cl)ccc1O)NC(=O)c1ccccc1c1ccccc1
• InChI: InChI=1S/C26H25ClN2O4/c1-33-26(32)23-14-20(16-29(23)15-18-13-19(27)11-12-24(18)30)28-25(31)22-10-6-5-9-21(22)17-7-3-2-4-8-17/h2-13,20,23,30H,14-16H2,1H3,(H,28,31)/t20-,23+/m1/s1
• InChIKey: DTTPFDKXQNJNBF-OFNKIYASSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-(2-phenylbenzamido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-(2-phenylbenzamido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-[(2-biphenylylcarbonyl)amino]-1-(5-chloro-2-hydroxybenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 8.168365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.11321
• LogD (pH = 7.4): 4.44392
• Log P: 4.52242
• 摩尔折射率: 127.7523 cm^3
• 极化性: 50.6103 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.64
• LOG S: -5.91
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6