(1S,5R)-N-[(4-methoxyphenyl)methyl]-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 541025
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: C1(=O)N([C@H]2CN(C(=O)NCc3ccc(cc3)OC)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C19H27N3O3/c1-3-10-22-16-7-6-15(18(22)23)12-21(13-16)19(24)20-11-14-4-8-17(25-2)9-5-14/h4-5,8-9,15-16H,3,6-7,10-13H2,1-2H3,(H,20,24)/t15-,16+/m0/s1
• InChIKey: DHTVOISJLLMPSK-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N-[(4-methoxyphenyl)methyl]-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1S,5R)-N-[(4-methoxyphenyl)methyl]-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1S*,5R*)-N-(4-methoxybenzyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.083647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5109959
• LogD (pH = 7.4): 1.5109962
• Log P: 1.5109963
• Molar Refractivity: 95.7258 cm^3
• Polarizability: 37.048164 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.94
• LOG S: -3.38
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5