(2S)-2-(hydroxymethyl)-N-[3-methoxy-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide

• ChemBase ID: 680608
• Molecular Formular: C14H18N6O3
• Molecular Mass: 318.33112
• Monoisotopic Mass: 318.14403847
• SMILES: C(=O)(N1[C@H](CO)CCC1)Nc1cc(n2nnnc2)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)N2CCC[C@H]2CO)cc(c1)n1cnnn1
• InChI: InChI=1S/C14H18N6O3/c1-23-13-6-10(5-12(7-13)20-9-15-17-18-20)16-14(22)19-4-2-3-11(19)8-21/h5-7,9,11,21H,2-4,8H2,1H3,(H,16,22)/t11-/m0/s1
• InChIKey: GUZJFHPSHUCRNG-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(hydroxymethyl)-N-[3-methoxy-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-2-(hydroxymethyl)-N-[3-methoxy-5-(1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide
• Synonyms: (2S)-2-(hydroxymethyl)-N-[3-methoxy-5-(1H-tetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.776
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.020021705
• LogD (pH = 7.4): -0.020023359
• Log P: -0.020021621
• Molar Refractivity: 86.2927 cm^3
• Polarizability: 31.524487 Å^3
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.41
• LOG S: -2.48
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 4