(1R,5R)-6-[2-(2-methoxy-4-methylphenoxy)ethyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 490529
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C[C@H](C1)CC2)CCOc1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1OCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C20H31N3O3/c1-15-5-8-18(19(11-15)25-4)26-10-9-22-12-16-6-7-17(22)14-23(13-16)20(24)21(2)3/h5,8,11,16-17H,6-7,9-10,12-14H2,1-4H3/t16-,17-/m1/s1
• InChIKey: PBIHXVUAOBLFRZ-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[2-(2-methoxy-4-methylphenoxy)ethyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-6-[2-(2-methoxy-4-methylphenoxy)ethyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-6-[2-(2-methoxy-4-methylphenoxy)ethyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.36715874
• LogD (pH = 7.4): 1.372144
• Log P: 1.9478759
• Molar Refractivity: 102.6575 cm^3
• Polarizability: 39.802586 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.99
• LOG S: -4.39
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 5