(2S,4R)-4-amino-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 859448
• 分子式: C14H18FN5O
• 平均质量: 291.3240232
• 单一同位素质量: 291.14953844
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)[C@H]1NC[C@@H](C1)N)C
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C14H18FN5O/c1-20(14(21)12-5-9(16)6-17-12)7-13-18-10-3-2-8(15)4-11(10)19-13/h2-4,9,12,17H,5-7,16H2,1H3,(H,18,19)/t9-,12+/m1/s1
• InChIKey: XCULOALETOCRLV-SKDRFNHKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.085425
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.068385
• LogD (pH = 7.4): -2.7883942
• Log P: -0.67559785
• 摩尔折射率: 75.7218 cm^3
• 极化性: 30.723396 Å^3
• 极化表面积: 87.04 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: 4
• 质子供体: 3
• Log P: -0.21
• LOG S: -2.46
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 3