(1R,5R)-N-(4-fluorophenyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 750976
• Molecular Formular: C19H26FN3O
• Molecular Mass: 331.4276432
• Monoisotopic Mass: 331.20599069
• SMILES: N1(C(=O)Nc2ccc(F)cc2)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C19H26FN3O/c1-14(2)9-10-22-11-15-3-8-18(22)13-23(12-15)19(24)21-17-6-4-16(20)5-7-17/h4-7,9,15,18H,3,8,10-13H2,1-2H3,(H,21,24)/t15-,18-/m1/s1
• InChIKey: SLKOXMAMKBEQEF-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N-(4-fluorophenyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-N-(4-fluorophenyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-N-(4-fluorophenyl)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.705171
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.38772526
• LogD (pH = 7.4): 2.1423802
• Log P: 3.2459166
• Molar Refractivity: 96.5972 cm^3
• Polarizability: 36.07929 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.58
• LOG S: -4.67
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3