(1S,5R)-6-(cyclobutylmethyl)-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 781311
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)C1CCN(C(=O)c2cnccc2)CC1)CC1CCC1
• Canonical SMILES: O=C(c1cccnc1)N1CCC(CC1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C23H32N4O2/c28-22(18-5-2-10-24-13-18)25-11-8-20(9-12-25)26-15-19-6-7-21(16-26)27(23(19)29)14-17-3-1-4-17/h2,5,10,13,17,19-21H,1,3-4,6-9,11-12,14-16H2/t19-,21+/m0/s1
• InChIKey: BYMWEHCYWIGUPU-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclobutylmethyl)-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(cyclobutylmethyl)-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(cyclobutylmethyl)-3-[1-(3-pyridinylcarbonyl)-4-piperidinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8518434
• LogD (pH = 7.4): -0.10431084
• Log P: 1.0631876
• Molar Refractivity: 112.3117 cm^3
• Polarizability: 43.393562 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.04
• LOG S: -2.98
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4