8-[2-hydroxy-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 675254
• Molecular Formular: C15H17N7O3
• Molecular Mass: 343.34058
• Monoisotopic Mass: 343.13928744
• SMILES: c1(C(=O)N2CC3N(CC2)CCNC3=O)cc(n2nnnc2)ccc1O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1cc(ccc1O)n1cnnn1
• InChI: InChI=1S/C15H17N7O3/c23-13-2-1-10(22-9-17-18-19-22)7-11(13)15(25)21-6-5-20-4-3-16-14(24)12(20)8-21/h1-2,7,9,12,23H,3-6,8H2,(H,16,24)
• InChIKey: WGOAJAFUOIIUPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-hydroxy-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-[2-hydroxy-5-(1,2,3,4-tetrazol-1-yl)benzoyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-[2-hydroxy-5-(1H-tetrazol-1-yl)benzoyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.627504
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.613349
• LogD (pH = 7.4): -0.588125
• Log P: -0.56263506
• Molar Refractivity: 90.4755 cm^3
• Polarizability: 33.366005 Å^3
• Polar Surface Area: 116.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.12
• LOG S: -2.53
• Polar Surface Area: 116.48 Å^2
• Rotatable Bonds: 2