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

• ChemBase ID: 851618
• Molecular Formular: C19H24FN5O
• Molecular Mass: 357.4251632
• Monoisotopic Mass: 357.19648863
• SMILES: n1c(nnn1CCCC(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2)c1ccc(cc1)F
• Canonical SMILES: O=C(N[C@H]1CC[C@H]2[C@@H]1CCC2)CCCn1nnc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C19H24FN5O/c20-15-9-6-14(7-10-15)19-22-24-25(23-19)12-2-5-18(26)21-17-11-8-13-3-1-4-16(13)17/h6-7,9-10,13,16-17H,1-5,8,11-12H2,(H,21,26)/t13-,16-,17-/m0/s1
• InChIKey: QPXGDYUWAUAOKI-JQFCIGGWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.411048
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6830056
• LogD (pH = 7.4): 3.6830058
• Log P: 3.6830058
• Molar Refractivity: 119.3427 cm^3
• Polarizability: 37.18392 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.36
• LOG S: -4.68
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6