(1S,5R)-6-[(4-ethylphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 400023
• Molecular Formular: C22H29N3
• Molecular Mass: 335.48576
• Monoisotopic Mass: 335.23614794
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C22H29N3/c1-2-18-6-8-19(9-7-18)14-25-15-20-10-11-22(25)17-24(13-20)16-21-5-3-4-12-23-21/h3-9,12,20,22H,2,10-11,13-17H2,1H3/t20-,22+/m0/s1
• InChIKey: JORZKPWMBPKYPP-RBBKRZOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(4-ethylphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(4-ethylphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(4-ethylbenzyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0146906
• LogD (pH = 7.4): 3.0273857
• Log P: 3.878111
• Molar Refractivity: 104.0479 cm^3
• Polarizability: 40.859467 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: 3.07
• LOG S: -1.96
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5