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

• ChemBase编号: 833390
• 分子式: C23H29F2N3O
• 平均质量: 401.4926664
• 单一同位素质量: 401.227869
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@H](C1)NCc1ccc(F)cc1)C(C)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C(C)C)NCc1ccc(cc1)F)NCCc1ccccc1F
• InChI: InChI=1S/C23H29F2N3O/c1-16(2)28-15-20(27-14-17-7-9-19(24)10-8-17)13-22(28)23(29)26-12-11-18-5-3-4-6-21(18)25/h3-10,16,20,22,27H,11-15H2,1-2H3,(H,26,29)/t20-,22+/m1/s1
• InChIKey: XDQGZZZBRAJUPA-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[2-(2-fluorophenyl)ethyl]-4-{[(4-fluorophenyl)methyl]amino}-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(2-fluorophenyl)ethyl]-4-{[(4-fluorophenyl)methyl]amino}-1-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-4-[(4-fluorobenzyl)amino]-N-[2-(2-fluorophenyl)ethyl]-1-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.64042
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.38280344
• LogD (pH = 7.4): 1.9904339
• Log P: 3.6770353
• 摩尔折射率: 111.4083 cm^3
• 极化性: 43.015205 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 4.3
• LOG S: -3.82
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7