methyl (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-(4-methylbenzamido)pyrrolidine-2-carboxylate

• ChemBase编号: 480935
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(cc2)C)C1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1C[C@@H](C[C@H]1C(=O)OC)NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H28N2O4/c1-4-29-21-8-6-5-7-18(21)14-25-15-19(13-20(25)23(27)28-3)24-22(26)17-11-9-16(2)10-12-17/h5-12,19-20H,4,13-15H2,1-3H3,(H,24,26)/t19-,20+/m1/s1
• InChIKey: CDVYKLNPCCYFKW-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-(4-methylbenzamido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-(4-methylbenzamido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(2-ethoxybenzyl)-4-[(4-methylbenzoyl)amino]-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.312861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.039138
• LogD (pH = 7.4): 3.2830791
• Log P: 3.2872734
• 摩尔折射率: 112.0834 cm^3
• 极化性: 43.32896 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 3.92
• LOG S: -4.99
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5