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

• ChemBase编号: 544323
• 分子式: C25H28FN3O
• 平均质量: 405.5077232
• 单一同位素质量: 405.22164075
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NCc1ccc(F)cc1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)cccc2)NCc1ccc(cc1)F
• InChI: InChI=1S/C25H28FN3O/c1-2-27-25(30)24-14-23(28-15-18-8-11-22(26)12-9-18)17-29(24)16-19-7-10-20-5-3-4-6-21(20)13-19/h3-13,23-24,28H,2,14-17H2,1H3,(H,27,30)/t23-,24+/m1/s1
• InChIKey: VTTAPJFYYROSDO-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.336169
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5820383
• LogD (pH = 7.4): 2.1369994
• Log P: 3.818574
• 摩尔折射率: 118.4683 cm^3
• 极化性: 47.20694 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 4.58
• LOG S: -3.96
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6