N-[(3S,4R)-1-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 518415
• Molecular Formular: C18H25FN4O
• Molecular Mass: 332.4157032
• Monoisotopic Mass: 332.20123966
• SMILES: n1c([nH]c2c1ccc(c2)F)CCN1C[C@@H](NC(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)CCc1[nH]c2c(n1)ccc(c2)F
• InChI: InChI=1S/C18H25FN4O/c1-3-4-13-10-23(11-17(13)20-12(2)24)8-7-18-21-15-6-5-14(19)9-16(15)22-18/h5-6,9,13,17H,3-4,7-8,10-11H2,1-2H3,(H,20,24)(H,21,22)/t13-,17-/m1/s1
• InChIKey: VZKFDJIAZCZIGP-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[2-(5-fluoro-3H-1,3-benzodiazol-2-yl)ethyl]-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-4-propyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.033915
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3493619
• LogD (pH = 7.4): 0.6626118
• Log P: 1.9923074
• Molar Refractivity: 91.3326 cm^3
• Polarizability: 36.475834 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.5
• LOG S: -3.76
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6