(1S,5R)-3-(3-chloropyridin-2-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 606340
• Molecular Formular: C17H22ClN3O
• Molecular Mass: 319.82908
• Monoisotopic Mass: 319.14514002
• SMILES: N1(C(=O)[C@@H]2CN(c3ncccc3Cl)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)c1ncccc1Cl
• InChI: InChI=1S/C17H22ClN3O/c18-15-5-2-8-19-16(15)20-10-13-6-7-14(11-20)21(17(13)22)9-12-3-1-4-12/h2,5,8,12-14H,1,3-4,6-7,9-11H2/t13-,14+/m0/s1
• InChIKey: IKTNFFBSBNGBNG-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(3-chloropyridin-2-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(3-chloropyridin-2-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(3-chloro-2-pyridinyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9826376
• LogD (pH = 7.4): 3.0440884
• Log P: 3.0449352
• Molar Refractivity: 87.5357 cm^3
• Polarizability: 33.5897 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.1
• LOG S: -4.18
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3