N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase ID: 653419
• Molecular Formular: C11H18N6O
• Molecular Mass: 250.30022
• Monoisotopic Mass: 250.15420923
• SMILES: n1(c(nnn1)N)CC(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(Cn1nnnc1N)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C11H18N6O/c12-11-14-15-16-17(11)6-10(18)13-9-5-4-7-2-1-3-8(7)9/h7-9H,1-6H2,(H,13,18)(H2,12,14,16)/t7-,8-,9-/m0/s1
• InChIKey: MBLKIAGSOIDFGI-CIUDSAMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(5-amino-1,2,3,4-tetrazol-1-yl)acetamide
• Synonyms: 2-(5-amino-1H-tetrazol-1-yl)-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.892362
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.0902885
• LogD (pH = 7.4): 0.09028905
• Log P: 0.09028907
• Molar Refractivity: 78.744 cm^3
• Polarizability: 24.770332 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.05
• LOG S: -2.38
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 3