(1S,5R)-1,3,3-trimethyl-6-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-6-azabicyclo[3.2.1]octane

• ChemBase ID: 404635
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C18H23N5O/c1-17(2)8-12-9-18(3,10-17)11-23(12)16(24)14-7-5-4-6-13(14)15-19-21-22-20-15/h4-7,12H,8-11H2,1-3H3,(H,19,20,21,22)/t12-,18-/m1/s1
• InChIKey: MUZCNOKKXBASPR-KZULUSFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-1,3,3-trimethyl-6-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1S,5R)-1,3,3-trimethyl-6-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-6-azabicyclo[3.2.1]octane
• Synonyms: (1S*,5R*)-1,3,3-trimethyl-6-[2-(1H-tetrazol-5-yl)benzoyl]-6-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.133182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5735253
• LogD (pH = 7.4): 1.1605335
• Log P: 2.7630072
• Molar Refractivity: 104.867 cm^3
• Polarizability: 35.45923 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -3.49
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2