(1R,5R)-3-(2-oxo-1,2-dihydroquinoline-4-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase ID: 624267
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: c1(C(=O)N2C[C@@H]3C(=O)N[C@@H](C2)CCC3)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N1C[C@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C18H19N3O3/c22-16-8-14(13-6-1-2-7-15(13)20-16)18(24)21-9-11-4-3-5-12(10-21)19-17(11)23/h1-2,6-8,11-12H,3-5,9-10H2,(H,19,23)(H,20,22)/t11-,12-/m1/s1
• InChIKey: XCUFHKWVSZYZIS-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-(2-oxo-1,2-dihydroquinoline-4-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC Traditional name: (1R,5R)-3-(2-oxo-1H-quinoline-4-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• Synonyms: (1S*,5R*)-3-[(2-oxo-1,2-dihydro-4-quinolinyl)carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2828245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7072004
• LogD (pH = 7.4): 0.7072009
• Log P: 0.7072014
• Molar Refractivity: 90.143 cm^3
• Polarizability: 33.701065 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.41
• LOG S: -2.53
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 1