4-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]butanamide

• ChemBase ID: 543957
• Molecular Formular: C17H23FN6O2
• Molecular Mass: 362.4019232
• Monoisotopic Mass: 362.18665223
• SMILES: n1c(nnn1CCCC(=O)N[C@@H]1C[C@H](N(C1)C)CO)c1ccc(cc1)F
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)CCCn1nnc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C17H23FN6O2/c1-23-10-14(9-15(23)11-25)19-16(26)3-2-8-24-21-17(20-22-24)12-4-6-13(18)7-5-12/h4-7,14-15,25H,2-3,8-11H2,1H3,(H,19,26)/t14-,15+/m1/s1
• InChIKey: NDGJDFHASPAQLL-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]butanamide
• IUPAC Traditional name: 4-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]butanamide
• Synonyms: 4-[5-(4-fluorophenyl)-2H-tetrazol-2-yl]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.884595
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.429148
• LogD (pH = 7.4): 0.35204452
• Log P: 1.0979804
• Molar Refractivity: 117.6587 cm^3
• Polarizability: 36.41758 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.28
• LOG S: -2.94
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 7