3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-5,6,7,8-tetrahydroquinoline

• ChemBase ID: 622692
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: C(=O)(N1[C@@H]2CC[C@H]1CNCC2)c1cc2c(nc1)CCCC2
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C17H23N3O/c21-17(20-14-5-6-15(20)11-18-8-7-14)13-9-12-3-1-2-4-16(12)19-10-13/h9-10,14-15,18H,1-8,11H2/t14-,15+/m1/s1
• InChIKey: VRAQLUUFEHFVFE-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-5,6,7,8-tetrahydroquinoline
• IUPAC Traditional name: 3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-5,6,7,8-tetrahydroquinoline
• Synonyms: 3-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-ylcarbonyl]-5,6,7,8-tetrahydroquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5404608
• LogD (pH = 7.4): 0.098959334
• Log P: 1.429099
• Molar Refractivity: 82.3335 cm^3
• Polarizability: 31.704155 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: 1.22
• LOG S: -2.32
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1