7-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]quinoline

• ChemBase ID: 444116
• Molecular Formular: C16H18ClN3
• Molecular Mass: 287.78722
• Monoisotopic Mass: 287.11892527
• SMILES: N1(c2c3c(cc(cc3)Cl)ncc2)C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: Clc1ccc2c(c1)nccc2N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C16H18ClN3/c17-11-1-4-14-15(9-11)18-7-5-16(14)20-8-6-12-2-3-13(10-20)19-12/h1,4-5,7,9,12-13,19H,2-3,6,8,10H2/t12-,13+/m1/s1
• InChIKey: AQUHFHUJXNOFJP-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]quinoline
• IUPAC Traditional name: 7-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]quinoline
• Synonyms: 7-chloro-4-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-yl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5167089
• LogD (pH = 7.4): -0.22685972
• Log P: 2.892352
• Molar Refractivity: 81.7149 cm^3
• Polarizability: 32.9145 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.6
• LOG S: -3.37
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1