(1S,5R)-6-(cyclobutylmethyl)-3-(quinoline-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 679456
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc4c(nc3)cccc4)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C(c1cnc2c(c1)cccc2)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C22H25N3O2/c26-21(18-10-16-6-1-2-7-20(16)23-11-18)24-13-17-8-9-19(14-24)25(22(17)27)12-15-4-3-5-15/h1-2,6-7,10-11,15,17,19H,3-5,8-9,12-14H2/t17-,19+/m0/s1
• InChIKey: MZLJZSSUPWKLMT-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclobutylmethyl)-3-(quinoline-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(cyclobutylmethyl)-3-(quinoline-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(cyclobutylmethyl)-3-(quinolin-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4103608
• LogD (pH = 7.4): 2.4116917
• Log P: 2.4117086
• Molar Refractivity: 102.9388 cm^3
• Polarizability: 40.90005 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.17
• LOG S: -3.7
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3