N-[(3S,4R)-4-(4-methoxyphenyl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 661241
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)c1nnnn1c1ccccc1
• InChI: InChI=1S/C20H22N6O2/c1-14(27)21-19-13-25(12-18(19)15-8-10-17(28-2)11-9-15)20-22-23-24-26(20)16-6-4-3-5-7-16/h3-11,18-19H,12-13H2,1-2H3,(H,21,27)/t18-,19+/m0/s1
• InChIKey: XDEZTUGBJLYGTK-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-4-(4-methoxyphenyl)-1-(1-phenyl-1H-tetrazol-5-yl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2674
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2284846
• LogD (pH = 7.4): 2.2284849
• Log P: 2.2284849
• Molar Refractivity: 107.8296 cm^3
• Polarizability: 40.433365 Å^3
• Polar Surface Area: 85.17 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: 1.95
• LOG S: -3.62
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5