N-[(1-cyclooctylpyrrolidin-3-yl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)acetamide

• ChemBase ID: 564216
• Molecular Formular: C16H28N6O
• Molecular Mass: 320.43312
• Monoisotopic Mass: 320.23245955
• SMILES: n1n[nH]c(n1)CC(=O)NCC1CN(CC1)C1CCCCCCC1
• Canonical SMILES: O=C(Cc1nnn[nH]1)NCC1CCN(C1)C1CCCCCCC1
• InChI: InChI=1S/C16H28N6O/c23-16(10-15-18-20-21-19-15)17-11-13-8-9-22(12-13)14-6-4-2-1-3-5-7-14/h13-14H,1-12H2,(H,17,23)(H,18,19,20,21)
• InChIKey: WCWKNXXCKQAHEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclooctylpyrrolidin-3-yl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)acetamide
• IUPAC Traditional name: N-[(1-cyclooctylpyrrolidin-3-yl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)acetamide
• Synonyms: N-[(1-cyclooctylpyrrolidin-3-yl)methyl]-2-(1H-tetrazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.250493
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.58162135
• LogD (pH = 7.4): -0.5787627
• Log P: -0.5791305
• Molar Refractivity: 91.6078 cm^3
• Polarizability: 34.31046 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.59
• LOG S: -2.9
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5