8-chloro-2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]quinoline

• ChemBase ID: 630690
• Molecular Formular: C17H18ClN3O
• Molecular Mass: 315.79732
• Monoisotopic Mass: 315.11383989
• SMILES: N1(C(=O)c2nc3c(Cl)cccc3cc2)[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)c1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C17H18ClN3O/c18-14-3-1-2-11-4-7-15(20-16(11)14)17(22)21-12-5-6-13(21)10-19-9-8-12/h1-4,7,12-13,19H,5-6,8-10H2/t12-,13+/m1/s1
• InChIKey: PELLTIHWCJZYNT-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]quinoline
• IUPAC Traditional name: 8-chloro-2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]quinoline
• Synonyms: 8-chloro-2-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-ylcarbonyl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4588992
• LogD (pH = 7.4): 1.1386116
• Log P: 2.4681509
• Molar Refractivity: 85.7861 cm^3
• Polarizability: 34.62774 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.23
• LOG S: -2.55
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1