(2S,4S)-4-(benzylamino)-1-[(3-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 395356
• 分子式: C27H29ClFN3O
• 平均质量: 465.9900632
• 单一同位素质量: 465.19831846
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1ccccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1ccccc1
• InChI: InChI=1S/C27H29ClFN3O/c28-23-11-6-9-21(15-23)18-32-19-24(31-17-20-7-2-1-3-8-20)16-26(32)27(33)30-14-13-22-10-4-5-12-25(22)29/h1-12,15,24,26,31H,13-14,16-19H2,(H,30,33)/t24-,26-/m0/s1
• InChIKey: LSUDMLJPOWNYGZ-AHWVRZQESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(benzylamino)-1-[(3-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(benzylamino)-1-[(3-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-(benzylamino)-1-(3-chlorobenzyl)-N-[2-(2-fluorophenyl)ethyl]-L-prolinamide

理论计算性质

JChem

• Log P: 5.089468
• 摩尔折射率: 131.4419 cm^3
• 极化性: 51.128532 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: false
• Acid pKa: 14.423637
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9438478
• LogD (pH = 7.4): 3.2326431

Provided by Chembridge

• Log P: 5.69
• LOG S: -5.16
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 3
• 质子供体: 2