(3S,4R)-4-(3-fluorophenyl)-1-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 637137
• Molecular Formular: C16H18FN5O3
• Molecular Mass: 347.3442232
• Monoisotopic Mass: 347.13936768
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCn1nnnc1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C16H18FN5O3/c17-12-4-1-3-11(7-12)13-8-21(9-14(13)16(24)25)15(23)5-2-6-22-10-18-19-20-22/h1,3-4,7,10,13-14H,2,5-6,8-9H2,(H,24,25)/t13-,14+/m0/s1
• InChIKey: KBPJGGBMQFORNK-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(3-fluorophenyl)-1-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(3-fluorophenyl)-1-[4-(1,2,3,4-tetrazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(3-fluorophenyl)-1-[4-(1H-tetrazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.99
• LOG S: -2.58
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 99.0991 cm^3
• Polarizability: 32.392185 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 4.007837
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0792603
• LogD (pH = 7.4): -2.7318556
• Log P: 0.42270663