(1S,5R)-6-[(3-chloro-4-methoxyphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 364281
• Molecular Formular: C21H26ClN3O
• Molecular Mass: 371.90364
• Monoisotopic Mass: 371.17644015
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C21H26ClN3O/c1-26-21-7-5-16(9-20(21)22)13-25-14-18-4-6-19(25)15-24(12-18)11-17-3-2-8-23-10-17/h2-3,5,7-10,18-19H,4,6,11-15H2,1H3/t18-,19+/m0/s1
• InChIKey: DMOJQNAFJFLVCH-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(3-chloro-4-methoxyphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(3-chloro-4-methoxyphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(3-chloro-4-methoxybenzyl)-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.26521826
• LogD (pH = 7.4): 2.301097
• Log P: 3.2850225
• Molar Refractivity: 106.1959 cm^3
• Polarizability: 41.58909 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 2.54
• LOG S: -1.77