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

• ChemBase ID: 622432
• 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)c(nc(s1)N)C
• Canonical SMILES: Nc1sc(c(n1)C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C19H24N4OS/c1-13-17(25-19(20)21-13)18(24)23-11-15-7-8-16(23)12-22(10-15)9-14-5-3-2-4-6-14/h2-6,15-16H,7-12H2,1H3,(H2,20,21)/t15-,16+/m0/s1
• InChIKey: JUJNYAZEWPBQDQ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.820475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43395585
• LogD (pH = 7.4): 1.3410392
• Log P: 2.1908436
• Molar Refractivity: 101.1716 cm^3
• Polarizability: 38.241215 Å^3
• Polar Surface Area: 62.46 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: 1.25
• LOG S: -2.87
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 3