(2S,4S)-4-amino-N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 524977
• Molecular Formular: C16H22FN5O
• Molecular Mass: 319.3771832
• Monoisotopic Mass: 319.18083857
• SMILES: n1c2c([nH]c1CCCNC(=O)[C@H]1N(C[C@H](C1)N)C)ccc(c2)F
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NCCCc1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C16H22FN5O/c1-22-9-11(18)8-14(22)16(23)19-6-2-3-15-20-12-5-4-10(17)7-13(12)21-15/h4-5,7,11,14H,2-3,6,8-9,18H2,1H3,(H,19,23)(H,20,21)/t11-,14-/m0/s1
• InChIKey: GSFYTFKRMPATIG-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-1-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-1-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-[3-(5-fluoro-1H-benzimidazol-2-yl)propyl]-1-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.9117565
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.265732
• LogD (pH = 7.4): -1.7519497
• Log P: 0.2003342
• Molar Refractivity: 85.5742 cm^3
• Polarizability: 34.40146 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.18
• LOG S: -2.99
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 5