3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl]-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 512694
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: Cn1c(=O)c(CN2CC[C@@H]3N[C@H](C2)CC3)cc2c1cccc2
• InChI: InChI=1S/C18H23N3O/c1-20-17-5-3-2-4-13(17)10-14(18(20)22)11-21-9-8-15-6-7-16(12-21)19-15/h2-5,10,15-16,19H,6-9,11-12H2,1H3/t15-,16+/m1/s1
• InChIKey: PFSSBHAYTDWCMN-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl]-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl]-1-methylquinolin-2-one
• Synonyms: 3-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-ylmethyl]-1-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6477294
• LogD (pH = 7.4): -1.773396
• Log P: 1.3340973
• Molar Refractivity: 88.7559 cm^3
• Polarizability: 34.330288 Å^3
• Polar Surface Area: 35.58 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: 2.36
• LOG S: -3.38
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 2