(3aR,7aS)-5-methyl-2-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 465161
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: N1(C(=O)c2cc3n(nnn3)cc2)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C15H17N5O/c1-10-2-3-12-8-19(9-13(12)6-10)15(21)11-4-5-20-14(7-11)16-17-18-20/h2,4-5,7,12-13H,3,6,8-9H2,1H3/t12-,13+/m1/s1
• InChIKey: DGTXKUBSAMCGMK-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-5-methyl-2-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-5-methyl-2-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: 7-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]carbonyl}tetrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.543519
• LogD (pH = 7.4): 1.5435191
• Log P: 1.5435191
• Molar Refractivity: 92.3052 cm^3
• Polarizability: 29.265253 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: 0.83
• LOG S: -1.98
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 1