(1S,5R)-1,3,3-trimethyl-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-6-azabicyclo[3.2.1]octane

• ChemBase ID: 500478
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: N1(C(=O)c2cc3n(nnn3)cc2)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C16H21N5O/c1-15(2)7-12-8-16(3,9-15)10-20(12)14(22)11-4-5-21-13(6-11)17-18-19-21/h4-6,12H,7-10H2,1-3H3/t12-,16-/m1/s1
• InChIKey: MVVIESYNKWQQEW-MLGOLLRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-1,3,3-trimethyl-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1S,5R)-1,3,3-trimethyl-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-6-azabicyclo[3.2.1]octane
• Synonyms: 7-{[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]carbonyl}tetrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3121338
• LogD (pH = 7.4): 2.3121338
• Log P: 2.3121338
• Molar Refractivity: 95.5976 cm^3
• Polarizability: 31.346216 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.46
• LOG S: -2.63
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 1