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

• ChemBase ID: 477166
• Molecular Formular: C21H28N4OS
• Molecular Mass: 384.53822
• Monoisotopic Mass: 384.19838254
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)Cc2ccccc2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1sc(c(n1)C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H28N4OS/c1-3-22-21-23-15(2)19(27-21)20(26)25-13-17-9-10-18(14-25)24(12-17)11-16-7-5-4-6-8-16/h4-8,17-18H,3,9-14H2,1-2H3,(H,22,23)/t17-,18-/m1/s1
• InChIKey: SRBGGCAMVLFXTJ-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.341288
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43330836
• LogD (pH = 7.4): 2.1908138
• Log P: 2.8493555
• Molar Refractivity: 111.4136 cm^3
• Polarizability: 41.92046 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.98
• LOG S: -3.69
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5