4-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethyl-4-oxobutanamide

• ChemBase ID: 757945
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: N1(C(=O)CCC(=O)N(C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCC(=O)N(C)C
• InChI: InChI=1S/C21H31N3O3/c1-22(2)20(25)10-11-21(26)24-14-17-4-7-18(24)15-23(13-17)12-16-5-8-19(27-3)9-6-16/h5-6,8-9,17-18H,4,7,10-15H2,1-3H3/t17-,18+/m0/s1
• InChIKey: RTDPPGRIFUHJTJ-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethyl-4-oxobutanamide
• IUPAC Traditional name: 4-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethyl-4-oxobutanamide
• Synonyms: 4-[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-N,N-dimethyl-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9188724
• LogD (pH = 7.4): -0.15308921
• Log P: 0.8663437
• Molar Refractivity: 105.7155 cm^3
• Polarizability: 41.112118 Å^3
• Polar Surface Area: 53.09 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: 1.17
• LOG S: -2.92
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6