methyl (2S,4R)-4-[3-(3-fluorophenyl)benzamido]-1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 393808
• 分子式: C27H27FN2O5
• 平均质量: 478.5120832
• 单一同位素质量: 478.19040019
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(c3cc(F)ccc3)ccc2)C1)Cc1cc(c(cc1)O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1)OC)O)NC(=O)c1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C27H27FN2O5/c1-34-25-11-17(9-10-24(25)31)15-30-16-22(14-23(30)27(33)35-2)29-26(32)20-7-3-5-18(12-20)19-6-4-8-21(28)13-19/h3-13,22-23,31H,14-16H2,1-2H3,(H,29,32)/t22-,23+/m1/s1
• InChIKey: MEFKDNIPVVWKHY-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-[3-(3-fluorophenyl)benzamido]-1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[3-(3-fluorophenyl)benzamido]-1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[(3'-fluoro-3-biphenylyl)carbonyl]amino}-1-(4-hydroxy-3-methoxybenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 9.9288645
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.709601
• LogD (pH = 7.4): 3.899066
• Log P: 3.9034061
• 摩尔折射率: 129.6271 cm^3
• 极化性: 50.926815 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.23
• LOG S: -5.68
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6