(2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(1-methylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 753316
• 分子式: C26H35FN4O
• 平均质量: 438.5807032
• 单一同位素质量: 438.27948998
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NC1CCN(CC1)C)Cc1ccccc1
• Canonical SMILES: CN1CCC(CC1)N[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C26H35FN4O/c1-30-15-12-22(13-16-30)29-23-17-25(31(19-23)18-20-7-3-2-4-8-20)26(32)28-14-11-21-9-5-6-10-24(21)27/h2-10,22-23,25,29H,11-19H2,1H3,(H,28,32)/t23-,25-/m0/s1
• InChIKey: AHYTVHIOQLXNAD-ZCYQVOJMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(1-methylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(1-methylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
• 别名: (4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(1-methyl-4-piperidinyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.054128
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.306213
• LogD (pH = 7.4): 0.15417603
• Log P: 2.7877564
• 摩尔折射率: 127.4756 cm^3
• 极化性: 49.685482 Å^3
• 极化表面积: 47.61 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: 3.13
• LOG S: -2.77
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 8