9-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 465554
• Molecular Formular: C15H23N7O2
• Molecular Mass: 333.38882
• Monoisotopic Mass: 333.19132301
• SMILES: c12C(C(=O)N3CCC4(C(=O)NCCN4)CC3)CCCCn1nnn2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C15H23N7O2/c23-13(11-3-1-2-8-22-12(11)18-19-20-22)21-9-4-15(5-10-21)14(24)16-6-7-17-15/h11,17H,1-10H2,(H,16,24)
• InChIKey: PVZGBNFVRZBBER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-ylcarbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.589907
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1298099
• LogD (pH = 7.4): -1.6485021
• Log P: -1.4378977
• Molar Refractivity: 99.0106 cm^3
• Polarizability: 32.954384 Å^3
• Polar Surface Area: 105.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.08
• LOG S: -1.17
• Polar Surface Area: 105.04 Å^2
• Rotatable Bonds: 1