(2S,4R)-4-(dimethylamino)-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 630017
• Molecular Formular: C15H20N6O2
• Molecular Mass: 316.3583
• Monoisotopic Mass: 316.16477391
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1ccc(c2nn[nH]n2)cc1
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)c1n[nH]nn1)N(C)C
• InChI: InChI=1S/C15H20N6O2/c1-20(2)12-7-13(15(22)23)21(9-12)8-10-3-5-11(6-4-10)14-16-18-19-17-14/h3-6,12-13H,7-9H2,1-2H3,(H,22,23)(H,16,17,18,19)/t12-,13+/m1/s1
• InChIKey: INVNXHUZPAAYSC-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(dimethylamino)-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-4-(dimethylamino)-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxylic acid
• Synonyms: (4R)-4-(dimethylamino)-1-[4-(2H-tetrazol-5-yl)benzyl]-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5448977
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.8004875
• LogD (pH = 7.4): -1.5316398
• Log P: -1.465515
• Molar Refractivity: 98.3785 cm^3
• Polarizability: 33.236546 Å^3
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.64
• LOG S: -4.12
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 5