(2S,4R)-4-amino-1-[1-(2-fluorophenyl)piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 794876
• 分子式: C17H25FN4O
• 平均质量: 320.4050032
• 单一同位素质量: 320.20123966
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)C1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)c1ccccc1F)N
• InChI: InChI=1S/C17H25FN4O/c1-20-17(23)16-10-12(19)11-22(16)13-6-8-21(9-7-13)15-5-3-2-4-14(15)18/h2-5,12-13,16H,6-11,19H2,1H3,(H,20,23)/t12-,16+/m1/s1
• InChIKey: DTGQRQYCRUAQOD-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[1-(2-fluorophenyl)piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[1-(2-fluorophenyl)piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[1-(2-fluorophenyl)piperidin-4-yl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.00771
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0297704
• LogD (pH = 7.4): -1.4644942
• Log P: 0.50868887
• 摩尔折射率: 89.2193 cm^3
• 极化性: 34.192883 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.0
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3