N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-(1H-imidazol-1-yl)butanamide

• ChemBase ID: 848033
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: n1cn(cc1)CCCC(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(N[C@H]1CC[C@H]2[C@@H]1CCC2)CCCn1cncc1
• InChI: InChI=1S/C15H23N3O/c19-15(5-2-9-18-10-8-16-11-18)17-14-7-6-12-3-1-4-13(12)14/h8,10-14H,1-7,9H2,(H,17,19)/t12-,13-,14-/m0/s1
• InChIKey: AJANFJOILPQAGR-IHRRRGAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-(1H-imidazol-1-yl)butanamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-(imidazol-1-yl)butanamide
• Synonyms: 4-(1H-imidazol-1-yl)-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.737593
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9535146
• LogD (pH = 7.4): 1.4176809
• Log P: 1.4863791
• Molar Refractivity: 74.3996 cm^3
• Polarizability: 28.990784 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.53
• LOG S: -2.41
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5