1-[4-(adamantan-1-yl)piperazin-1-yl]-2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase ID: 740483
• Molecular Formular: C17H27N7O
• Molecular Mass: 345.44258
• Monoisotopic Mass: 345.22770852
• SMILES: n1(c(nnn1)N)CC(=O)N1CCN(C23CC4CC(C2)CC(C3)C4)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C12CC3CC(C2)CC(C1)C3)Cn1nnnc1N
• InChI: InChI=1S/C17H27N7O/c18-16-19-20-21-24(16)11-15(25)22-1-3-23(4-2-22)17-8-12-5-13(9-17)7-14(6-12)10-17/h12-14H,1-11H2,(H2,18,19,21)
• InChIKey: RIRBRWYFOJMPON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(adamantan-1-yl)piperazin-1-yl]-2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(adamantan-1-yl)piperazin-1-yl]-2-(5-amino-1,2,3,4-tetrazol-1-yl)ethanone
• Synonyms: 1-{2-[4-(1-adamantyl)piperazin-1-yl]-2-oxoethyl}-1H-tetrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.289204
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8601682
• LogD (pH = 7.4): -1.207562
• Log P: 0.26495457
• Molar Refractivity: 107.0754 cm^3
• Polarizability: 35.853756 Å^3
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.12
• LOG S: -2.67
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 3