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

• ChemBase ID: 732443
• Molecular Formular: C17H24N6OS
• Molecular Mass: 360.47706
• Monoisotopic Mass: 360.17323042
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(nc[nH]4)C)C[C@@H](C2)CC3)nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H24N6OS/c1-11-14(20-10-19-11)8-22-5-12-3-4-13(7-22)23(6-12)16(24)15-9-25-17(18-2)21-15/h9-10,12-13H,3-8H2,1-2H3,(H,18,21)(H,19,20)/t12-,13+/m0/s1
• InChIKey: QMFZIMYZFSATBL-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.34
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: -0.93

JChem

• Molar Refractivity: 99.3412 cm^3
• Polarizability: 36.943016 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.052602
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.555443
• LogD (pH = 7.4): 0.17083907
• Log P: 0.5474896