(1S,5R)-3-[(6-ethoxyquinolin-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase ID: 568190
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: C1(=O)N[C@@H]2CN(C[C@H]1CCC2)Cc1nc2c(cc(cc2)OCC)cc1
• Canonical SMILES: CCOc1ccc2c(c1)ccc(n2)CN1C[C@@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C20H25N3O2/c1-2-25-18-8-9-19-14(10-18)6-7-17(21-19)13-23-11-15-4-3-5-16(12-23)22-20(15)24/h6-10,15-16H,2-5,11-13H2,1H3,(H,22,24)/t15-,16+/m1/s1
• InChIKey: MRMLGMLWFSNRTL-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(6-ethoxyquinolin-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC Traditional name: (1S,5R)-3-[(6-ethoxyquinolin-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• Synonyms: (1S*,5R*)-3-[(6-ethoxyquinolin-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.226908
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09947279
• LogD (pH = 7.4): 1.660052
• Log P: 2.331468
• Molar Refractivity: 96.4606 cm^3
• Polarizability: 39.160797 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.57
• LOG S: -3.02
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4