(1S,5R)-6-[(3,4-dichlorophenyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 486057
• Molecular Formular: C15H20Cl2N2
• Molecular Mass: 299.2387
• Monoisotopic Mass: 298.10035401
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C)Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H20Cl2N2/c1-18-7-12-2-4-13(10-18)19(9-12)8-11-3-5-14(16)15(17)6-11/h3,5-6,12-13H,2,4,7-10H2,1H3/t12-,13+/m0/s1
• InChIKey: OOQMYSCTXXAMQM-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(3,4-dichlorophenyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(3,4-dichlorophenyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(3,4-dichlorobenzyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.22337165
• LogD (pH = 7.4): 1.3510684
• Log P: 3.5399377
• Molar Refractivity: 82.0818 cm^3
• Polarizability: 32.250908 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.15
• LOG S: -3.06
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2