methyl (2S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-(3-methoxybenzamido)pyrrolidine-2-carboxylate

• ChemBase编号: 463848
• 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)c2cc(OC)ccc2)C1)Cc1c(cc(cc1)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1C)C)NC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C23H28N2O4/c1-15-8-9-18(16(2)10-15)13-25-14-19(12-21(25)23(27)29-4)24-22(26)17-6-5-7-20(11-17)28-3/h5-11,19,21H,12-14H2,1-4H3,(H,24,26)/t19-,21+/m1/s1
• InChIKey: BKWSPQLQSJURQW-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-(3-methoxybenzamido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-(3-methoxybenzamido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(2,4-dimethylbenzyl)-4-[(3-methoxybenzoyl)amino]-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.685835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7182856
• LogD (pH = 7.4): 3.420877
• Log P: 3.4438868
• 摩尔折射率: 112.376 cm^3
• 极化性: 43.252552 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: 4.12
• LOG S: -4.47
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5