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

• ChemBase ID: 521040
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC=C(C)C)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc2ccccc2[nH]c1=O)C
• InChI: InChI=1S/C22H27N3O2/c1-15(2)9-10-24-12-16-7-8-18(24)14-25(13-16)22(27)19-11-17-5-3-4-6-20(17)23-21(19)26/h3-6,9,11,16,18H,7-8,10,12-14H2,1-2H3,(H,23,26)/t16-,18-/m1/s1
• InChIKey: XXKNNPWQEFOSKT-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.771995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.28280428
• LogD (pH = 7.4): 1.4661529
• Log P: 2.6032467
• Molar Refractivity: 109.9588 cm^3
• Polarizability: 41.12773 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: 2.89
• LOG S: -4.33
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3