(1S,5R)-6-[(1-propyl-1H-imidazol-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 549567
• Molecular Formular: C20H29N5
• Molecular Mass: 339.47776
• Monoisotopic Mass: 339.24229595
• SMILES: N1(Cc2n(ccn2)CCC)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: CCCn1ccnc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C20H29N5/c1-2-9-24-10-8-22-20(24)16-25-14-18-5-6-19(25)15-23(13-18)12-17-4-3-7-21-11-17/h3-4,7-8,10-11,18-19H,2,5-6,9,12-16H2,1H3/t18-,19+/m0/s1
• InChIKey: LTRSQAYWUDGDQE-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(1-propyl-1H-imidazol-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(1-propylimidazol-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(1-propyl-1H-imidazol-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2735679
• LogD (pH = 7.4): 1.0162808
• Log P: 1.8963518
• Molar Refractivity: 101.379 cm^3
• Polarizability: 39.458603 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.62
• LOG S: -0.75
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 6