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

• ChemBase编号: 524291
• 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)NCCc2c(F)cccc2)C[C@@H](C1)NC(C)C)Cc1cc(Cl)ccc1
• Canonical SMILES: CC(N[C@H]1C[C@H](N(C1)Cc1cccc(c1)Cl)C(=O)NCCc1ccccc1F)C
• InChI: InChI=1S/C23H29ClFN3O/c1-16(2)27-20-13-22(28(15-20)14-17-6-5-8-19(24)12-17)23(29)26-11-10-18-7-3-4-9-21(18)25/h3-9,12,16,20,22,27H,10-11,13-15H2,1-2H3,(H,26,29)/t20-,22-/m0/s1
• InChIKey: CCPSLJLLGMMNIU-UNMCSNQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.438844
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.90037435
• LogD (pH = 7.4): 1.6265361
• Log P: 4.138378
• 摩尔折射率: 115.9967 cm^3
• 极化性: 45.221226 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: 4.61
• LOG S: -3.8
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7