4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase ID: 545332
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: c12C(C(=O)N3C4CC5CC(C3)CC(C4)C5)CCCCn1nnn2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)N1CC2CC3CC1CC(C2)C3
• InChI: InChI=1S/C17H25N5O/c23-17(15-3-1-2-4-22-16(15)18-19-20-22)21-10-13-6-11-5-12(7-13)9-14(21)8-11/h11-15H,1-10H2
• InChIKey: QUCASYGFSRULND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC Traditional name: 4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• Synonyms: 4-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-ylcarbonyl)-4-azatricyclo[4.3.1.1~3,8~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7680278
• LogD (pH = 7.4): 1.7680279
• Log P: 1.7680279
• Molar Refractivity: 99.0291 cm^3
• Polarizability: 33.097973 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: 1.62
• LOG S: -2.88
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 1