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

• ChemBase ID: 696882
• Molecular Formular: C18H22N6O2S
• Molecular Mass: 386.47128
• Monoisotopic Mass: 386.15249497
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CCc3nc(sc3)N)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)CCc1csc(n1)N
• InChI: InChI=1S/C18H22N6O2S/c19-18-22-13(11-27-18)2-4-16(25)24-9-12-1-3-14(24)10-23(8-12)17(26)15-7-20-5-6-21-15/h5-7,11-12,14H,1-4,8-10H2,(H2,19,22)/t12-,14+/m0/s1
• InChIKey: XPNFFTJITMECKE-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-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-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• Synonyms: 4-{3-oxo-3-[(1S*,5R*)-3-(pyrazin-2-ylcarbonyl)-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): -0.5283348
• LogD (pH = 7.4): -0.46804404
• Log P: -0.46721494
• Molar Refractivity: 100.6679 cm^3
• Polarizability: 38.140545 Å^3
• Polar Surface Area: 105.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.64
• LOG S: -2.78
• Polar Surface Area: 105.31 Å^2
• Rotatable Bonds: 4