1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]cyclopropane-1-carboxamide

• ChemBase ID: 854624
• Molecular Formular: C19H24FN3O2
• Molecular Mass: 345.4111632
• Monoisotopic Mass: 345.18525524
• SMILES: C1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(F)cc2)(CC1)C(=O)N
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C19H24FN3O2/c20-15-4-1-13(2-5-15)9-22-10-14-3-6-16(12-22)23(11-14)18(25)19(7-8-19)17(21)24/h1-2,4-5,14,16H,3,6-12H2,(H2,21,24)/t14-,16+/m0/s1
• InChIKey: REPFRBKYWIEHHK-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]cyclopropane-1-carboxamide
• Synonyms: 1-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.958815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.99116087
• LogD (pH = 7.4): 0.76585585
• Log P: 1.422005
• Molar Refractivity: 92.3994 cm^3
• Polarizability: 35.707764 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.49
• LOG S: -2.14
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4