(1S,5R)-3-(pyridine-3-carbonyl)-6-(pyrrolidine-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 653444
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: N1(C(=O)N2CCCC2)[C@H]2CN(C(=O)c3cnccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)N1CCCC1
• InChI: InChI=1S/C18H24N4O2/c23-17(15-4-3-7-19-10-15)21-11-14-5-6-16(13-21)22(12-14)18(24)20-8-1-2-9-20/h3-4,7,10,14,16H,1-2,5-6,8-9,11-13H2/t14-,16+/m0/s1
• InChIKey: NQRGNVRUPNFTBA-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(pyridine-3-carbonyl)-6-(pyrrolidine-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-(pyridine-3-carbonyl)-6-(pyrrolidine-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(3-pyridinylcarbonyl)-6-(1-pyrrolidinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.21233076
• LogD (pH = 7.4): 0.21720733
• Log P: 0.21726994
• Molar Refractivity: 90.9267 cm^3
• Polarizability: 34.54251 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.27
• LOG S: -3.13
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 1