(2S,4S)-N-[2-(2-fluorophenyl)ethyl]-4-{[(3-hydroxy-4-methoxyphenyl)methyl]amino}-1-(2-methylpropyl)pyrrolidine-2-carboxamide

• ChemBase编号: 537186
• 分子式: C25H34FN3O3
• 平均质量: 443.5541632
• 单一同位素质量: 443.25842018
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1cc(c(cc1)OC)O)CC(C)C
• Canonical SMILES: COc1ccc(cc1O)CN[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1F)CC(C)C
• InChI: InChI=1S/C25H34FN3O3/c1-17(2)15-29-16-20(28-14-18-8-9-24(32-3)23(30)12-18)13-22(29)25(31)27-11-10-19-6-4-5-7-21(19)26/h4-9,12,17,20,22,28,30H,10-11,13-16H2,1-3H3,(H,27,31)/t20-,22-/m0/s1
• InChIKey: BRBDSWCIAFZYJM-UNMCSNQZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[2-(2-fluorophenyl)ethyl]-4-{[(3-hydroxy-4-methoxyphenyl)methyl]amino}-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(2-fluorophenyl)ethyl]-4-{[(3-hydroxy-4-methoxyphenyl)methyl]amino}-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(2-fluorophenyl)ethyl]-4-[(3-hydroxy-4-methoxybenzyl)amino]-1-isobutyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.914648
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.20078939
• LogD (pH = 7.4): 2.123739
• Log P: 3.2632477
• 摩尔折射率: 124.2128 cm^3
• 极化性: 48.32583 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.87
• LOG S: -3.49
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 8