(1S,5R)-3-(quinolin-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 783381
• Molecular Formular: C20H20N4OS
• Molecular Mass: 364.464
• Monoisotopic Mass: 364.13578228
• SMILES: N1(C(=O)[C@@H]2CN(c3nc4c(cc3)cccc4)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C20H20N4OS/c25-20-15-5-7-17(24(20)10-16-12-26-13-21-16)11-23(9-15)19-8-6-14-3-1-2-4-18(14)22-19/h1-4,6,8,12-13,15,17H,5,7,9-11H2/t15-,17+/m0/s1
• InChIKey: MANUABBGYPKYPY-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(quinolin-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(quinolin-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(2-quinolinyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6184375
• LogD (pH = 7.4): 3.0461788
• Log P: 3.0558095
• Molar Refractivity: 101.5649 cm^3
• Polarizability: 39.92199 Å^3
• Polar Surface Area: 49.33 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: 0.54
• LOG S: -2.32
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3