(2S,4S)-4-{[(2,5-difluorophenyl)methyl]amino}-1-[(2E)-3-phenylprop-2-en-1-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 834168
• 分子式: C27H28F2N4O
• 平均质量: 462.5342264
• 单一同位素质量: 462.22311798
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1c(ccc(c1)F)F)C/C=C/c1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)CN[C@H]1C[C@H](N(C1)C/C=C/c1ccccc1)C(=O)NCc1cccnc1)F
• InChI: InChI=1S/C27H28F2N4O/c28-23-10-11-25(29)22(14-23)18-31-24-15-26(27(34)32-17-21-8-4-12-30-16-21)33(19-24)13-5-9-20-6-2-1-3-7-20/h1-12,14,16,24,26,31H,13,15,17-19H2,(H,32,34)/b9-5+/t24-,26-/m0/s1
• InChIKey: WSLNUFSFTSKZKF-VDVOPRDMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{[(2,5-difluorophenyl)methyl]amino}-1-[(2E)-3-phenylprop-2-en-1-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{[(2,5-difluorophenyl)methyl]amino}-1-[(2E)-3-phenylprop-2-en-1-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(2,5-difluorobenzyl)amino]-1-[(2E)-3-phenyl-2-propen-1-yl]-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.033765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9731025
• LogD (pH = 7.4): 2.7819674
• Log P: 3.7317073
• 摩尔折射率: 130.2602 cm^3
• 极化性: 49.693577 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.03
• LOG S: -4.42
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 9