4-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N-methyl-1,3-thiazol-2-amine

• ChemBase ID: 620879
• Molecular Formular: C19H24N4OS
• Molecular Mass: 356.48506
• Monoisotopic Mass: 356.16708241
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccccc2)nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C19H24N4OS/c1-20-19-21-17(13-25-19)18(24)23-11-15-7-8-16(23)12-22(10-15)9-14-5-3-2-4-6-14/h2-6,13,15-16H,7-12H2,1H3,(H,20,21)/t15-,16+/m0/s1
• InChIKey: ONEWQWNJCVYLIY-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N-methyl-1,3-thiazol-2-amine
• Synonyms: 4-{[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-N-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.20741
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18893658
• LogD (pH = 7.4): 1.5745425
• Log P: 2.6145883
• Molar Refractivity: 101.9174 cm^3
• Polarizability: 38.319782 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.99
• LOG S: -2.65
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4