(1S,6R)-3-(3-chloro-4-propoxybenzoyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 671470
• Molecular Formular: C17H23ClN2O2
• Molecular Mass: 322.82972
• Monoisotopic Mass: 322.14480567
• SMILES: N1(C(=O)c2cc(c(cc2)OCCC)Cl)C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: CCCOc1ccc(cc1Cl)C(=O)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C17H23ClN2O2/c1-2-9-22-16-6-3-12(10-15(16)18)17(21)20-8-7-13-4-5-14(11-20)19-13/h3,6,10,13-14,19H,2,4-5,7-9,11H2,1H3/t13-,14+/m1/s1
• InChIKey: PLZWSYADIMCGHN-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-(3-chloro-4-propoxybenzoyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-(3-chloro-4-propoxybenzoyl)-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-(3-chloro-4-propoxybenzoyl)-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.59001666
• LogD (pH = 7.4): -0.28422463
• Log P: 2.646305
• Molar Refractivity: 87.9726 cm^3
• Polarizability: 34.21617 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.75
• LOG S: -3.9
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4