2-[(1S,5R)-6-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase ID: 731377
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: N1(Cc2cc(ccc2OC)C(C)C)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1CN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C22H35N3O2/c1-16(2)18-7-9-21(27-5)19(10-18)13-25-12-17-6-8-20(25)14-24(11-17)15-22(26)23(3)4/h7,9-10,16-17,20H,6,8,11-15H2,1-5H3/t17-,20+/m0/s1
• InChIKey: BJGGBXWTHGZZFH-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-6-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(1S,5R)-6-[(5-isopropyl-2-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• Synonyms: 2-[(1S*,5R*)-6-(5-isopropyl-2-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4336106
• LogD (pH = 7.4): 1.3512589
• Log P: 2.537579
• Molar Refractivity: 110.8264 cm^3
• Polarizability: 43.196484 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.69
• LOG S: -4.22
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6