(2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(4-fluorophenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 387906
• 分子式: C25H26ClFN4O
• 平均质量: 452.9515432
• 单一同位素质量: 452.17791737
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1ccc(F)cc1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCc1ccc(cc1)F)NCc1cccnc1
• InChI: InChI=1S/C25H26ClFN4O/c26-21-7-3-19(4-8-21)16-31-17-23(29-14-18-5-9-22(27)10-6-18)12-24(31)25(32)30-15-20-2-1-11-28-13-20/h1-11,13,23-24,29H,12,14-17H2,(H,30,32)/t23-,24-/m0/s1
• InChIKey: YWHAKGAKWHXERR-ZEQRLZLVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(4-fluorophenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(4-fluorophenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(4-chlorobenzyl)-4-[(4-fluorobenzyl)amino]-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.170147
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4222225
• LogD (pH = 7.4): 1.9107132
• Log P: 3.5831344
• 摩尔折射率: 124.53 cm^3
• 极化性: 48.3877 Å^3
• 极化表面积: 57.26 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: 4
• 质子供体: 2
• Log P: 3.98
• LOG S: -4.15
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8