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

• ChemBase ID: 649378
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: N1(C(=O)c2ncccc2)[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)c1ccccn1
• InChI: InChI=1S/C22H25N3O/c26-22(21-7-3-4-10-23-21)25-14-16-8-9-19(25)15-24(13-16)20-11-17-5-1-2-6-18(17)12-20/h1-7,10,16,19-20H,8-9,11-15H2/t16-,19+/m0/s1
• InChIKey: YYKHFISYHXGMPR-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.13900062
• LogD (pH = 7.4): 1.5241354
• Log P: 2.9694118
• Molar Refractivity: 102.6198 cm^3
• Polarizability: 39.4678 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: 2.53
• LOG S: -3.89
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2