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

• ChemBase ID: 581124
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)N1C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H22N4O/c1-2-5-11-9-20(10-12(11)17)16(21)8-15-18-13-6-3-4-7-14(13)19-15/h3-4,6-7,11-12H,2,5,8-10,17H2,1H3,(H,18,19)/t11-,12-/m0/s1
• InChIKey: IIPHMTZVBRSXBF-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(1H-1,3-benzodiazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(1H-1,3-benzodiazol-2-yl)ethanone
• Synonyms: (3R*,4S*)-1-(1H-benzimidazol-2-ylacetyl)-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.627891
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7112228
• LogD (pH = 7.4): -0.54996514
• Log P: 1.4348856
• Molar Refractivity: 81.5037 cm^3
• Polarizability: 33.23536 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.89
• LOG S: -2.9
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 4