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

• ChemBase编号: 407992
• 分子式: C26H25FN2O4
• 平均质量: 448.4861032
• 单一同位素质量: 448.17983551
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2ccc(c3cc(F)ccc3)cc2)C1)Cc1c(O)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1O)NC(=O)c1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C26H25FN2O4/c1-33-26(32)23-14-22(16-29(23)15-20-5-2-3-8-24(20)30)28-25(31)18-11-9-17(10-12-18)19-6-4-7-21(27)13-19/h2-13,22-23,30H,14-16H2,1H3,(H,28,31)/t22-,23-/m0/s1
• InChIKey: JRSTXHMPEYQJCF-GOTSBHOMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.73637
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.137305
• LogD (pH = 7.4): 4.000438
• Log P: 4.061077
• 摩尔折射率: 123.1639 cm^3
• 极化性: 48.402348 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: 4.38
• LOG S: -5.66
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6