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

• ChemBase ID: 629702
• Molecular Formular: C21H26ClN3O
• Molecular Mass: 371.90364
• Monoisotopic Mass: 371.17644015
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOc1ccc(Cl)cc1)Cc1ncccc1
• Canonical SMILES: Clc1ccc(cc1)OCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C21H26ClN3O/c22-18-5-8-21(9-6-18)26-12-11-25-14-17-4-7-20(25)16-24(13-17)15-19-3-1-2-10-23-19/h1-3,5-6,8-10,17,20H,4,7,11-16H2/t17-,20+/m0/s1
• InChIKey: JDOATEZVUATBIR-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.25
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 3.1

JChem

• Molar Refractivity: 105.1501 cm^3
• Polarizability: 41.56696 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.33460975
• LogD (pH = 7.4): 2.0523775
• Log P: 3.443742