3-(2-amino-1,3-thiazol-4-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase ID: 480088
• Molecular Formular: C17H22N6OS
• Molecular Mass: 358.46118
• Monoisotopic Mass: 358.15758035
• SMILES: N1([C@H]2CN(c3nccnc3)C[C@@H](C1)CC2)C(=O)CCc1nc(sc1)N
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)CCc1csc(n1)N
• InChI: InChI=1S/C17H22N6OS/c18-17-21-13(11-25-17)2-4-16(24)23-9-12-1-3-14(23)10-22(8-12)15-7-19-5-6-20-15/h5-7,11-12,14H,1-4,8-10H2,(H2,18,21)/t12-,14+/m0/s1
• InChIKey: QXCKUAZENNPZSZ-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• Synonyms: 4-{3-oxo-3-[(1S*,5R*)-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.49021485
• LogD (pH = 7.4): 0.5506132
• Log P: 0.5514437
• Molar Refractivity: 96.9102 cm^3
• Polarizability: 36.39312 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.69
• LOG S: -2.4
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 4