(3aR,7aS)-2-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 773280
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: c12C(C(=O)N3C[C@H]4[C@@H](C3)CC=CC4)CCCCn1nnn2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C15H21N5O/c21-15(19-9-11-5-1-2-6-12(11)10-19)13-7-3-4-8-20-14(13)16-17-18-20/h1-2,11-13H,3-10H2/t11-,12+,13?
• InChIKey: VLYXTZQDZRWLTB-FUNVUKJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: 9-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.166238
• LogD (pH = 7.4): 1.1662381
• Log P: 1.1662381
• Molar Refractivity: 92.9805 cm^3
• Polarizability: 29.901613 Å^3
• Polar Surface Area: 63.91 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: 0.93
• LOG S: -2.09
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 1