methyl (2S,4R)-1-(2,2-diphenylethyl)-4-(4-fluorobenzamido)pyrrolidine-2-carboxylate

• ChemBase编号: 362164
• 分子式: C27H27FN2O3
• 平均质量: 446.5132832
• 单一同位素质量: 446.20057095
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(cc2)F)C1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1CC(c1ccccc1)c1ccccc1)NC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C27H27FN2O3/c1-33-27(32)25-16-23(29-26(31)21-12-14-22(28)15-13-21)17-30(25)18-24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,23-25H,16-18H2,1H3,(H,29,31)/t23-,25+/m1/s1
• InChIKey: OSIAXJDEXFUFCX-NOZRDPDXSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-(2,2-diphenylethyl)-4-(4-fluorobenzamido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-(2,2-diphenylethyl)-4-(4-fluorobenzamido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(2,2-diphenylethyl)-4-[(4-fluorobenzoyl)amino]-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.844523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.131721
• LogD (pH = 7.4): 4.395382
• Log P: 4.504855
• 摩尔折射率: 125.3684 cm^3
• 极化性: 48.213726 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 5.11
• LOG S: -6.09
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7