methyl (2S,4S,5R)-5-(2-fluorophenyl)-4-{[(2-methoxyphenyl)methyl]carbamoyl}-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 563777
• 分子式: C22H25FN2O4
• 平均质量: 400.4433032
• 单一同位素质量: 400.17983551
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCc1c(OC)cccc1)c1c(F)cccc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)C(=O)NCc1ccccc1OC
• InChI: InChI=1S/C22H25FN2O4/c1-25-18(22(27)29-3)12-16(20(25)15-9-5-6-10-17(15)23)21(26)24-13-14-8-4-7-11-19(14)28-2/h4-11,16,18,20H,12-13H2,1-3H3,(H,24,26)/t16-,18-,20-/m0/s1
• InChIKey: HWYUKHHODMOFNU-QRFRQXIXSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-5-(2-fluorophenyl)-4-{[(2-methoxyphenyl)methyl]carbamoyl}-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-5-(2-fluorophenyl)-4-{[(2-methoxyphenyl)methyl]carbamoyl}-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-5-(2-fluorophenyl)-4-{[(2-methoxybenzyl)amino]carbonyl}-1-methyl-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.70314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9161856
• LogD (pH = 7.4): 2.6924279
• Log P: 2.72093
• 摩尔折射率: 106.5079 cm^3
• 极化性: 41.45978 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: 3.22
• LOG S: -3.22
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5