methyl (2S,4S)-4-(3-fluorobenzamido)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 482588
• 分子式: C23H27FN2O4
• 平均质量: 414.4698832
• 单一同位素质量: 414.19548557
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2cc(F)ccc2)C1)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cc(C)c(cc1C)OC)NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C23H27FN2O4/c1-14-9-21(29-3)15(2)8-17(14)12-26-13-19(11-20(26)23(28)30-4)25-22(27)16-6-5-7-18(24)10-16/h5-10,19-20H,11-13H2,1-4H3,(H,25,27)/t19-,20-/m0/s1
• InChIKey: NHJYIRXQXKVNBF-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(3-fluorobenzamido)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(3-fluorobenzamido)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-[(3-fluorobenzoyl)amino]-1-(4-methoxy-2,5-dimethylbenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.413161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.061183
• LogD (pH = 7.4): 3.5739026
• Log P: 3.5865889
• 摩尔折射率: 112.5924 cm^3
• 极化性: 42.93681 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 4.18
• LOG S: -5.02
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5