1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase ID: 673387
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: N1(C(=O)Cc2ccc(n3nnnc3)cc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C16H22N6O/c1-2-3-13-9-21(10-15(13)17)16(23)8-12-4-6-14(7-5-12)22-11-18-19-20-22/h4-7,11,13,15H,2-3,8-10,17H2,1H3/t13-,15-/m0/s1
• InChIKey: MTQRJGRLIDXZJA-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• Synonyms: (3R*,4S*)-4-propyl-1-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1714664
• LogD (pH = 7.4): -1.1737355
• Log P: 0.8085069
• Molar Refractivity: 90.0509 cm^3
• Polarizability: 34.2356 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.09
• LOG S: -2.42
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 5