N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide

• ChemBase ID: 748598
• Molecular Formular: C18H22FN3O
• Molecular Mass: 315.3851832
• Monoisotopic Mass: 315.17469056
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=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)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H22FN3O/c19-12-5-7-15-16(10-12)21-17(20-15)8-9-18(23)22-14-6-4-11-2-1-3-13(11)14/h5,7,10-11,13-14H,1-4,6,8-9H2,(H,20,21)(H,22,23)/t11-,13-,14-/m0/s1
• InChIKey: MJVKKYOTTUWGER-UBHSHLNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide
• Synonyms: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.90054
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.517222
• LogD (pH = 7.4): 2.7503252
• Log P: 2.7544034
• Molar Refractivity: 85.47 cm^3
• Polarizability: 34.299397 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.22
• LOG S: -4.25
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4