(2S,4S)-4-amino-1-{3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 647490
• 分子式: C17H20FN5O3
• 平均质量: 361.3708032
• 单一同位素质量: 361.15501775
• SMILES: c1(nc(on1)CCC(=O)N1[C@H](C(=O)NC)C[C@@H](C1)N)c1c(F)cccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)CCc1onc(n1)c1ccccc1F)N
• InChI: InChI=1S/C17H20FN5O3/c1-20-17(25)13-8-10(19)9-23(13)15(24)7-6-14-21-16(22-26-14)11-4-2-3-5-12(11)18/h2-5,10,13H,6-9,19H2,1H3,(H,20,25)/t10-,13-/m0/s1
• InChIKey: NBFLUYSWFGHHDJ-GWCFXTLKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-{3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-{3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.10255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7960205
• LogD (pH = 7.4): -1.4630488
• Log P: 0.28226343
• 摩尔折射率: 102.3164 cm^3
• 极化性: 35.26628 Å^3
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.09
• LOG S: -3.07
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 5