(2S,4S)-N-[2-(2-fluorophenyl)ethyl]-4-{[(4-methoxy-2,5-dimethylphenyl)methyl]amino}-1-(2-methylpropyl)pyrrolidine-2-carboxamide

• ChemBase编号: 402692
• 分子式: C27H38FN3O2
• 平均质量: 455.6079232
• 单一同位素质量: 455.29480569
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1cc(c(cc1C)OC)C)CC(C)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1F)CC(C)C
• InChI: InChI=1S/C27H38FN3O2/c1-18(2)16-31-17-23(30-15-22-12-20(4)26(33-5)13-19(22)3)14-25(31)27(32)29-11-10-21-8-6-7-9-24(21)28/h6-9,12-13,18,23,25,30H,10-11,14-17H2,1-5H3,(H,29,32)/t23-,25-/m0/s1
• InChIKey: FWVSKEXUZRIWRL-ZCYQVOJMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[2-(2-fluorophenyl)ethyl]-4-{[(4-methoxy-2,5-dimethylphenyl)methyl]amino}-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(2-fluorophenyl)ethyl]-4-{[(4-methoxy-2,5-dimethylphenyl)methyl]amino}-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(2-fluorophenyl)ethyl]-1-isobutyl-4-[(4-methoxy-2,5-dimethylbenzyl)amino]-L-prolinamide

理论计算性质

JChem

• 摩尔折射率: 132.3143 cm^3
• 极化性: 51.247097 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 15.020094
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3177913
• LogD (pH = 7.4): 2.9841568
• Log P: 4.874425

Provided by Chembridge

• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 5.56
• LOG S: -4.98