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

• ChemBase ID: 367732
• Molecular Formular: C19H24N4OS
• Molecular Mass: 356.48506
• Monoisotopic Mass: 356.16708241
• SMILES: c1(nc(sc1)NC)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CNc1scc(n1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C19H24N4OS/c1-20-19-21-17(13-25-19)18(24)23-11-15-7-8-16(12-23)22(10-15)9-14-5-3-2-4-6-14/h2-6,13,15-16H,7-12H2,1H3,(H,20,21)/t15-,16-/m1/s1
• InChIKey: QYWPWMUYERNQSP-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.208008
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.010982771
• LogD (pH = 7.4): 1.7631032
• Log P: 2.6145883
• Molar Refractivity: 101.9174 cm^3
• Polarizability: 38.319767 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