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

• ChemBase编号: 383641
• 分子式: C28H29FN2O5
• 平均质量: 492.5386632
• 单一同位素质量: 492.20605026
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(c3ccc(cc3)F)ccc2)C1)Cc1c(c(OCC)ccc1)O
• Canonical SMILES: CCOc1cccc(c1O)CN1C[C@@H](C[C@H]1C(=O)OC)NC(=O)c1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C28H29FN2O5/c1-3-36-25-9-5-8-21(26(25)32)16-31-17-23(15-24(31)28(34)35-2)30-27(33)20-7-4-6-19(14-20)18-10-12-22(29)13-11-18/h4-14,23-24,32H,3,15-17H2,1-2H3,(H,30,33)/t23-,24+/m1/s1
• InChIKey: NVBKCXFCUOJRTN-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.179081
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6046448
• LogD (pH = 7.4): 4.233835
• Log P: 4.260214
• 摩尔折射率: 134.3757 cm^3
• 极化性: 52.764076 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.75
• LOG S: -6.16
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6