(2S,4S)-1-benzyl-4-{[(2,6-difluorophenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 513726
• 分子式: C25H26F2N4O
• 平均质量: 436.4969464
• 单一同位素质量: 436.20746791
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1c(F)cccc1F)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1c(F)cccc1F)NCc1cccnc1
• InChI: InChI=1S/C25H26F2N4O/c26-22-9-4-10-23(27)21(22)15-29-20-12-24(25(32)30-14-19-8-5-11-28-13-19)31(17-20)16-18-6-2-1-3-7-18/h1-11,13,20,24,29H,12,14-17H2,(H,30,32)/t20-,24-/m0/s1
• InChIKey: AMHILAOHXDJYDO-RDPSFJRHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-benzyl-4-{[(2,6-difluorophenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-benzyl-4-{[(2,6-difluorophenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-benzyl-4-[(2,6-difluorobenzyl)amino]-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.986825
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.63360834
• LogD (pH = 7.4): 2.477782
• Log P: 3.1217918
• 摩尔折射率: 119.9416 cm^3
• 极化性: 46.182102 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: 3.41
• LOG S: -3.54
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8