2-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]-4-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase ID: 527833
• Molecular Formular: C17H18N6O3
• Molecular Mass: 354.36322
• Monoisotopic Mass: 354.14403847
• SMILES: N1(C(=O)c2cc(n3nnnc3)ccc2O)C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)c1cc(ccc1O)n1cnnn1
• InChI: InChI=1S/C17H18N6O3/c1-10-2-5-16(26-10)13-7-22(8-14(13)18)17(25)12-6-11(3-4-15(12)24)23-9-19-20-21-23/h2-6,9,13-14,24H,7-8,18H2,1H3/t13-,14-/m0/s1
• InChIKey: WDUCWJGZTAZZSJ-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]-4-(1H-1,2,3,4-tetrazol-1-yl)phenol
• IUPAC Traditional name: 2-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]-4-(1,2,3,4-tetrazol-1-yl)phenol
• Synonyms: 2-{[(3R*,4S*)-3-amino-4-(5-methyl-2-furyl)pyrrolidin-1-yl]carbonyl}-4-(1H-tetrazol-1-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.3816185
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.015427
• LogD (pH = 7.4): -0.5318167
• Log P: 0.13800648
• Molar Refractivity: 96.2072 cm^3
• Polarizability: 35.53614 Å^3
• Polar Surface Area: 123.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.05
• LOG S: -2.47
• Polar Surface Area: 123.3 Å^2
• Rotatable Bonds: 3