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

• ChemBase编号: 581706
• 分子式: C21H23ClN2O4
• 平均质量: 402.87132
• 单一同位素质量: 402.13463491
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(OC)ccc2)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)Cl)NC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C21H23ClN2O4/c1-27-18-5-3-4-15(10-18)20(25)23-17-11-19(21(26)28-2)24(13-17)12-14-6-8-16(22)9-7-14/h3-10,17,19H,11-13H2,1-2H3,(H,23,25)/t17-,19+/m1/s1
• InChIKey: NPPGVXHSAIFLHV-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(4-chlorophenyl)methyl]-4-(3-methoxybenzamido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(4-chlorophenyl)methyl]-4-(3-methoxybenzamido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(4-chlorobenzyl)-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): 2.8935318
• LogD (pH = 7.4): 3.019226
• Log P: 3.0210888
• 摩尔折射率: 107.0984 cm^3
• 极化性: 41.61086 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: 3.89
• LOG S: -4.41
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5