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

• ChemBase ID: 623439
• Molecular Formular: C21H24N4OS
• Molecular Mass: 380.50646
• Monoisotopic Mass: 380.16708241
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc2n(ccc2cc1)C)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)Cc1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C21H24N4OS/c1-23-7-6-16-3-2-15(8-20(16)23)9-24-10-17-4-5-19(12-24)25(21(17)26)11-18-13-27-14-22-18/h2-3,6-8,13-14,17,19H,4-5,9-12H2,1H3/t17-,19+/m0/s1
• InChIKey: QQDNIAMITVWWFS-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.15018027
• LogD (pH = 7.4): 1.6237334
• Log P: 2.4594882
• Molar Refractivity: 107.4274 cm^3
• Polarizability: 42.504227 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.82
• LOG S: -3.53
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4