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

• ChemBase ID: 523524
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: C1(=O)N([C@H]2CN(C(=O)Nc3c(Oc4ccccc4)cccc3)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Nc1ccccc1Oc1ccccc1
• InChI: InChI=1S/C21H23N3O3/c1-23-16-12-11-15(20(23)25)13-24(14-16)21(26)22-18-9-5-6-10-19(18)27-17-7-3-2-4-8-17/h2-10,15-16H,11-14H2,1H3,(H,22,26)/t15-,16+/m0/s1
• InChIKey: JMCUZCIBBFMBQD-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.755235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5827193
• LogD (pH = 7.4): 2.5827014
• Log P: 2.5827198
• Molar Refractivity: 103.1766 cm^3
• Polarizability: 39.31605 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.6
• LOG S: -4.08
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3