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

• ChemBase ID: 775826
• Molecular Formular: C17H20ClN3
• Molecular Mass: 301.8138
• Monoisotopic Mass: 301.13457534
• SMILES: n1c2c(Cl)cccc2ccc1CN1C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: Clc1cccc2c1nc(cc2)CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C17H20ClN3/c18-16-3-1-2-12-4-5-15(20-17(12)16)11-21-9-8-13-6-7-14(10-21)19-13/h1-5,13-14,19H,6-11H2/t13-,14+/m1/s1
• InChIKey: DYFZEQDIIZFOSR-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4876849
• LogD (pH = 7.4): -0.2762309
• Log P: 2.8071768
• Molar Refractivity: 85.3068 cm^3
• Polarizability: 35.184517 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.22
• LOG S: -2.29
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2