3-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 562317
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCC)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C20H25N3O2/c1-2-9-22-11-14-7-8-16(22)13-23(12-14)20(25)17-10-15-5-3-4-6-18(15)21-19(17)24/h3-6,10,14,16H,2,7-9,11-13H2,1H3,(H,21,24)/t14-,16-/m1/s1
• InChIKey: NWFYCRFXDBSWDN-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-quinolin-2-one
• Synonyms: 3-{[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.772059
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1178541
• LogD (pH = 7.4): 0.43634441
• Log P: 2.121331
• Molar Refractivity: 100.1132 cm^3
• Polarizability: 37.683342 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.12
• LOG S: -3.49
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3