(3S,4S)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 398249
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C15H18N4O3/c1-2-3-10-7-19(8-11(10)15(21)22)14(20)9-4-5-12-13(6-9)17-18-16-12/h4-6,10-11H,2-3,7-8H2,1H3,(H,21,22)(H,16,17,18)/t10-,11-/m1/s1
• InChIKey: VRSOAPJOSYAQQY-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-4-propylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0308824
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.15713847
• LogD (pH = 7.4): -1.5645275
• Log P: 1.6378342
• Molar Refractivity: 80.2304 cm^3
• Polarizability: 31.144758 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.15
• LOG S: -2.39
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 4