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

• ChemBase编号: 449459
• 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)c2cc(c3cc(F)ccc3)ccc2)C1)Cc1cc(O)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)O)NC(=O)c1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C26H25FN2O4/c1-33-26(32)24-14-22(16-29(24)15-17-5-2-10-23(30)11-17)28-25(31)20-8-3-6-18(12-20)19-7-4-9-21(27)13-19/h2-13,22,24,30H,14-16H2,1H3,(H,28,31)/t22-,24-/m0/s1
• InChIKey: ANTLRDHJEPYRFN-UPVQGACJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.416086
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.846549
• LogD (pH = 7.4): 4.053446
• Log P: 4.061077
• 摩尔折射率: 123.1639 cm^3
• 极化性: 48.402084 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: -5.78
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6