methyl (2S,4S)-1-(2,2-diphenylethyl)-4-(3-hydroxynaphthalene-2-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 359219
• 分子式: C31H30N2O4
• 平均质量: 494.5809
• 单一同位素质量: 494.22055745
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2cc3c(cc2O)cccc3)C1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1CC(c1ccccc1)c1ccccc1)NC(=O)c1cc2ccccc2cc1O
• InChI: InChI=1S/C31H30N2O4/c1-37-31(36)28-18-25(32-30(35)26-16-23-14-8-9-15-24(23)17-29(26)34)19-33(28)20-27(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-17,25,27-28,34H,18-20H2,1H3,(H,32,35)/t25-,28-/m0/s1
• InChIKey: HBPMNRVBMAYQOU-LSYYVWMOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9908633
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.3975115
• LogD (pH = 7.4): 5.501594
• Log P: 5.449672
• 摩尔折射率: 143.5831 cm^3
• 极化性: 56.699932 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 6.56
• LOG S: -6.82
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7