(1S,5R)-6-(pent-2-yn-1-yl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 514085
• Molecular Formular: C18H25N3
• Molecular Mass: 283.4112
• Monoisotopic Mass: 283.20484782
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CC#CCC)Cc1ncccc1
• Canonical SMILES: CCC#CCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C18H25N3/c1-2-3-6-11-21-13-16-8-9-18(21)15-20(12-16)14-17-7-4-5-10-19-17/h4-5,7,10,16,18H,2,8-9,11-15H2,1H3/t16-,18+/m0/s1
• InChIKey: ZNGQQRZBTYCMBH-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(pent-2-yn-1-yl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(pent-2-yn-1-yl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(2-pentyn-1-yl)-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5178101
• LogD (pH = 7.4): 1.5324761
• Log P: 2.7047296
• Molar Refractivity: 87.4751 cm^3
• Polarizability: 33.896706 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.07
• LOG S: -0.73
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5