(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 703443
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: N1(C(=O)c2cc3n(nnn3)cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccn2c(c1)nnn2)C
• InChI: InChI=1S/C18H22N6O2/c1-12(2)5-7-23-15-4-3-14(18(23)26)10-22(11-15)17(25)13-6-8-24-16(9-13)19-20-21-24/h5-6,8-9,14-15H,3-4,7,10-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: HKFYQITUDBCONL-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2198404
• LogD (pH = 7.4): 1.2198409
• Log P: 1.2198409
• Molar Refractivity: 109.6855 cm^3
• Polarizability: 36.027668 Å^3
• Polar Surface Area: 83.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.19
• LOG S: -3.26
• Polar Surface Area: 83.7 Å^2
• Rotatable Bonds: 3