(1R,5R)-6-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 646689
• Molecular Formular: C22H24FN3O
• Molecular Mass: 365.4438632
• Monoisotopic Mass: 365.19034062
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C[C@H](C1)CC2)C/C=C/c1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C22H24FN3O/c23-20-6-3-17(4-7-20)2-1-13-25-14-18-5-8-21(25)16-26(15-18)22(27)19-9-11-24-12-10-19/h1-4,6-7,9-12,18,21H,5,8,13-16H2/b2-1+/t18-,21-/m1/s1
• InChIKey: NDHIWZJQBPGCFF-OFHLQXJCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7854044
• LogD (pH = 7.4): 2.486398
• Log P: 2.9478624
• Molar Refractivity: 105.792 cm^3
• Polarizability: 39.82196 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.08
• LOG S: -3.64
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4