N-{3-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl}-4-fluorobenzamide

• ChemBase ID: 411357
• Molecular Formular: C18H24FN3O2
• Molecular Mass: 333.4004632
• Monoisotopic Mass: 333.18525524
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C2)C(=O)CCNC(=O)c1ccc(cc1)F
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)CCNC(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C18H24FN3O2/c1-21(2)9-14-15-10-22(11-16(14)15)17(23)7-8-20-18(24)12-3-5-13(19)6-4-12/h3-6,14-16H,7-11H2,1-2H3,(H,20,24)/t14-,15-,16+
• InChIKey: XFHQLBFSKIZIFM-PHZGNYQRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl}-4-fluorobenzamide
• IUPAC Traditional name: N-{3-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl}-4-fluorobenzamide
• Synonyms: N-(3-{(1R*,5S*,6r)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hex-3-yl}-3-oxopropyl)-4-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.760628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9799726
• LogD (pH = 7.4): -1.710517
• Log P: 0.41015896
• Molar Refractivity: 90.8572 cm^3
• Polarizability: 34.382893 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.3
• LOG S: -2.74
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6