(2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-{[(4-fluorophenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 728558
• 分子式: C23H29ClFN3O
• 平均质量: 417.9472632
• 单一同位素质量: 417.19831846
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NCc1ccc(F)cc1)Cc1ccc(Cl)cc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)Cl)NCc1ccc(cc1)F)CC
• InChI: InChI=1S/C23H29ClFN3O/c1-3-27(4-2)23(29)22-13-21(26-14-17-7-11-20(25)12-8-17)16-28(22)15-18-5-9-19(24)10-6-18/h5-12,21-22,26H,3-4,13-16H2,1-2H3/t21-,22+/m1/s1
• InChIKey: RAUZRVLHDCXBET-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9043578
• LogD (pH = 7.4): 2.3409858
• Log P: 4.0136256
• 摩尔折射率: 116.4682 cm^3
• 极化性: 45.218765 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 5.08
• LOG S: -3.38
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6