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

• ChemBase ID: 474356
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: N1(C(=O)c2ccncc2)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)c1ccncc1
• InChI: InChI=1S/C22H25N3O/c26-22(17-7-9-23-10-8-17)25-14-16-5-6-20(25)15-24(13-16)21-11-18-3-1-2-4-19(18)12-21/h1-4,7-10,16,20-21H,5-6,11-15H2/t16-,20+/m0/s1
• InChIKey: KFKIXDHBCVFFMR-OXJNMPFZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5642016
• LogD (pH = 7.4): 1.07627
• Log P: 2.5835614
• Molar Refractivity: 102.9918 cm^3
• Polarizability: 39.4621 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: 2.15
• LOG S: -3.57
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2