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

• ChemBase编号: 531432
• 分子式: C25H34FN3O
• 平均质量: 411.5553632
• 单一同位素质量: 411.26859094
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@H](C1)NCc1cc(ccc1)C)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1cccc(c1)C)C
• InChI: InChI=1S/C25H34FN3O/c1-18(2)16-29-17-22(28-15-20-8-6-7-19(3)13-20)14-24(29)25(30)27-12-11-21-9-4-5-10-23(21)26/h4-10,13,18,22,24,28H,11-12,14-17H2,1-3H3,(H,27,30)/t22-,24+/m1/s1
• InChIKey: JOGXDLSUSBPOPW-VWNXMTODSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.061143
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9686745
• LogD (pH = 7.4): 2.6080885
• Log P: 4.518675
• 摩尔折射率: 120.8099 cm^3
• 极化性: 46.97016 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.27
• LOG S: -4.56
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8