1-[(3S,4S)-3-[benzyl(methyl)amino]-4-hydroxypyrrolidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase ID: 420504
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: N1(C[C@@H]([C@H](C1)O)N(Cc1ccccc1)C)C(=O)CCn1ncnc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)C(=O)CCn1cncn1)Cc1ccccc1
• InChI: InChI=1S/C17H23N5O2/c1-20(9-14-5-3-2-4-6-14)15-10-21(11-16(15)23)17(24)7-8-22-13-18-12-19-22/h2-6,12-13,15-16,23H,7-11H2,1H3/t15-,16-/m0/s1
• InChIKey: XUMCBIMPROSNMN-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-3-[benzyl(methyl)amino]-4-hydroxypyrrolidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(3S,4S)-3-[benzyl(methyl)amino]-4-hydroxypyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: (3S*,4S*)-4-[benzyl(methyl)amino]-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.165723
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4865496
• LogD (pH = 7.4): -0.7144453
• Log P: 0.07101662
• Molar Refractivity: 102.8305 cm^3
• Polarizability: 35.056664 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.46
• LOG S: -2.52
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 6