(1S,5R)-N-butyl-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 667366
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)NCCCC)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: CCCCNC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C18H26N4O2/c1-2-3-9-20-18(24)21-11-14-7-8-16(13-21)22(17(14)23)12-15-6-4-5-10-19-15/h4-6,10,14,16H,2-3,7-9,11-13H2,1H3,(H,20,24)/t14-,16+/m0/s1
• InChIKey: DRJDKDPZISKVBP-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N-butyl-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1S,5R)-N-butyl-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1S*,5R*)-N-butyl-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.126193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.95936257
• LogD (pH = 7.4): 0.9768083
• Log P: 0.9770357
• Molar Refractivity: 91.1845 cm^3
• Polarizability: 35.47322 Å^3
• Polar Surface Area: 65.54 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: 1.32
• LOG S: -1.44
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5