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

• ChemBase ID: 716368
• Molecular Formular: C14H22N4O3S2
• Molecular Mass: 358.47948
• Monoisotopic Mass: 358.11333258
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCc3nc(sc3)N)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)CCc1csc(n1)N
• InChI: InChI=1S/C14H22N4O3S2/c1-23(20,21)17-6-10-2-4-12(8-17)18(7-10)13(19)5-3-11-9-22-14(15)16-11/h9-10,12H,2-8H2,1H3,(H2,15,16)/t10-,12+/m0/s1
• InChIKey: KXGGMHDGFRHUDU-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8379757
• LogD (pH = 7.4): -0.77768517
• Log P: -0.77685606
• Molar Refractivity: 88.2842 cm^3
• Polarizability: 34.689083 Å^3
• Polar Surface Area: 96.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.31
• LOG S: -3.39
• Polar Surface Area: 96.6 Å^2
• Rotatable Bonds: 3