2-{3-[4-(methylsulfanyl)phenyl]-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl}-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 715844
• Molecular Formular: C21H21N5OS
• Molecular Mass: 391.48934
• Monoisotopic Mass: 391.14668132
• SMILES: N1(C(=O)c2cc(n3nnnc3)cc(c2)c2ccc(SC)cc2)C2CC(C1)CC2
• Canonical SMILES: CSc1ccc(cc1)c1cc(cc(c1)n1cnnn1)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C21H21N5OS/c1-28-20-6-3-15(4-7-20)16-9-17(11-19(10-16)26-13-22-23-24-26)21(27)25-12-14-2-5-18(25)8-14/h3-4,6-7,9-11,13-14,18H,2,5,8,12H2,1H3
• InChIKey: YXXMVIFXOSJYDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-(methylsulfanyl)phenyl]-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl}-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: 2-{3-[4-(methylsulfanyl)phenyl]-5-(1,2,3,4-tetrazol-1-yl)benzoyl}-2-azabicyclo[2.2.1]heptane
• Synonyms: 2-{[4'-(methylthio)-5-(1H-tetrazol-1-yl)-3-biphenylyl]carbonyl}-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.385678
• LogD (pH = 7.4): 3.3856783
• Log P: 3.3856783
• Molar Refractivity: 114.312 cm^3
• Polarizability: 43.91787 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.16
• LOG S: -5.56
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3