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

• ChemBase编号: 481884
• 分子式: C24H23ClN2O4
• 平均质量: 438.90342
• 单一同位素质量: 438.13463491
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc3c(cc2O)cccc3)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)Cl)NC(=O)c1cc2ccccc2cc1O
• InChI: InChI=1S/C24H23ClN2O4/c1-31-24(30)21-12-19(14-27(21)13-15-6-8-18(25)9-7-15)26-23(29)20-10-16-4-2-3-5-17(16)11-22(20)28/h2-11,19,21,28H,12-14H2,1H3,(H,26,29)/t19-,21+/m1/s1
• InChIKey: BECHBPWKGPUGSU-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(4-chlorophenyl)methyl]-4-(3-hydroxynaphthalene-2-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(4-chlorophenyl)methyl]-4-(3-hydroxynaphthalene-2-amido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(4-chlorobenzyl)-4-[(3-hydroxy-2-naphthoyl)amino]-L-prolinate

理论计算性质

JChem

• Acid pKa: 7.9633894
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.4041076
• LogD (pH = 7.4): 4.4089947
• Log P: 4.5146713
• 摩尔折射率: 119.0663 cm^3
• 极化性: 47.17264 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.48
• LOG S: -5.82
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5