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

• ChemBase ID: 556244
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1(C(=O)NCCc2ccccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)NCCc1ccccc1
• InChI: InChI=1S/C22H28N4O/c27-22(24-12-10-18-5-2-1-3-6-18)26-16-20-8-9-21(26)17-25(15-20)14-19-7-4-11-23-13-19/h1-7,11,13,20-21H,8-10,12,14-17H2,(H,24,27)/t20-,21+/m0/s1
• InChIKey: MXAPNDZPZGNGQE-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.252875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11647842
• LogD (pH = 7.4): 1.6319672
• Log P: 2.2443352
• Molar Refractivity: 107.5275 cm^3
• Polarizability: 41.69844 Å^3
• Polar Surface Area: 48.47 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: 2.68
• LOG S: -2.85
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5