(1R,5R)-6-(cyclobutylmethyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 494024
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C18H25N3O/c22-18(16-6-8-19-9-7-16)21-12-15-4-5-17(13-21)20(11-15)10-14-2-1-3-14/h6-9,14-15,17H,1-5,10-13H2/t15-,17-/m1/s1
• InChIKey: ZEONISUKOVUZJS-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(cyclobutylmethyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(cyclobutylmethyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(cyclobutylmethyl)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.08647422
• Log P: 1.6959175
• Molar Refractivity: 87.1874 cm^3
• Polarizability: 33.70053 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5881428

供应商提供(Chembridge)

• Log P: 1.35
• LOG S: -2.54
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0