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

• ChemBase ID: 633368
• Molecular Formular: C21H24ClN3O2
• Molecular Mass: 385.88716
• Monoisotopic Mass: 385.1557047
• SMILES: N1(C(=O)c2cc(cc(c2)OC)Cl)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: COc1cc(Cl)cc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C21H24ClN3O2/c1-27-20-8-17(7-18(22)9-20)21(26)25-13-16-4-5-19(25)14-24(12-16)11-15-3-2-6-23-10-15/h2-3,6-10,16,19H,4-5,11-14H2,1H3/t16-,19+/m0/s1
• InChIKey: WLYWBYBDPNOVGK-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.2648692
• LogD (pH = 7.4): 2.016188
• Log P: 2.641618
• Molar Refractivity: 106.525 cm^3
• Polarizability: 41.045464 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.73
• LOG S: -3.04
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4