(3S,4S)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 543168
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)c1nnnn1c1ccccc1
• InChI: InChI=1S/C15H19N5O2/c1-2-6-11-9-19(10-13(11)14(21)22)15-16-17-18-20(15)12-7-4-3-5-8-12/h3-5,7-8,11,13H,2,6,9-10H2,1H3,(H,21,22)/t11-,13-/m1/s1
• InChIKey: QQWQCTQVOQPUFW-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-(1-phenyl-1H-tetrazol-5-yl)-4-propylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1289186
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4553436
• LogD (pH = 7.4): -0.23901837
• Log P: 2.8415236
• Molar Refractivity: 84.1953 cm^3
• Polarizability: 31.326061 Å^3
• Polar Surface Area: 84.14 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: 2.1
• LOG S: -2.8
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5