3-[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(pyridin-3-yl)propanamide

• ChemBase ID: 344848
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCC(=O)Nc1cnccc1)CC1CCC1
• Canonical SMILES: O=C(Nc1cccnc1)CCN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H30N4O/c25-20(22-18-5-2-9-21-11-18)8-10-23-12-17-6-7-19(15-23)24(14-17)13-16-3-1-4-16/h2,5,9,11,16-17,19H,1,3-4,6-8,10,12-15H2,(H,22,25)/t17-,19+/m0/s1
• InChIKey: LKWKQXVOCYGTGN-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(pyridin-3-yl)propanamide
• IUPAC Traditional name: 3-[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(pyridin-3-yl)propanamide
• Synonyms: 3-[(1S*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-N-3-pyridinylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.67304
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3346317
• LogD (pH = 7.4): 0.017962158
• Log P: 1.7641467
• Molar Refractivity: 101.307 cm^3
• Polarizability: 39.11984 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -3.76
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6