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

• ChemBase ID: 581416
• Molecular Formular: C16H28N6O
• Molecular Mass: 320.43312
• Monoisotopic Mass: 320.23245955
• SMILES: c1(n(nnn1)CCCC)NC(=O)N1[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: CCCCn1nnnc1NC(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C16H28N6O/c1-5-6-7-22-13(18-19-20-22)17-14(23)21-11-16(4)9-12(21)8-15(2,3)10-16/h12H,5-11H2,1-4H3,(H,17,18,20,23)/t12-,16-/m1/s1
• InChIKey: YMZRYBJNXNWWBH-MLGOLLRUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.74689
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.923353
• LogD (pH = 7.4): 2.905447
• Log P: 2.9235866
• Molar Refractivity: 102.7896 cm^3
• Polarizability: 33.847286 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.82
• LOG S: -4.8
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4