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

• ChemBase编号: 434207
• 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(c3ccc(cc3)F)ccc2)C1)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1)O)OC)NC(=O)c1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C27H27FN2O5/c1-34-25-11-6-17(12-24(25)31)15-30-16-22(14-23(30)27(33)35-2)29-26(32)20-5-3-4-19(13-20)18-7-9-21(28)10-8-18/h3-13,22-23,31H,14-16H2,1-2H3,(H,29,32)/t22-,23+/m1/s1
• InChIKey: PRJJPWJMTNGPBD-PKTZIBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.85169
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.785208
• LogD (pH = 7.4): 3.9001749
• Log P: 3.9034061
• 摩尔折射率: 129.6271 cm^3
• 极化性: 50.92439 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: -5.67
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6