(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(3-fluoropyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 591188
• Molecular Formular: C22H24FN3O
• Molecular Mass: 365.4438632
• Monoisotopic Mass: 365.19034062
• SMILES: N1(C(=O)c2c(F)cncc2)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: Fc1cnccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H24FN3O/c23-21-11-24-8-7-20(21)22(27)26-13-15-5-6-18(26)14-25(12-15)19-9-16-3-1-2-4-17(16)10-19/h1-4,7-8,11,15,18-19H,5-6,9-10,12-14H2/t15-,18+/m0/s1
• InChIKey: UDXCMTXPCGJPRP-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(3-fluoropyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(3-fluoropyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-(3-fluoroisonicotinoyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.33046767
• LogD (pH = 7.4): 1.3607223
• Log P: 2.7262633
• Molar Refractivity: 103.2082 cm^3
• Polarizability: 39.113087 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.77
• LOG S: -3.38
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2