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

• ChemBase ID: 734314
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(nc[nH]4)C)C[C@@H](C2)CC3)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C18H25N5O2S/c1-11-15(20-10-19-11)9-22-6-13-4-5-14(8-22)23(7-13)17(24)16-12(2)21-18(25-3)26-16/h10,13-14H,4-9H2,1-3H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: RHIWBPRNDAWRRF-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055654
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9547663
• LogD (pH = 7.4): 0.5890118
• Log P: 0.7949995
• Molar Refractivity: 100.3582 cm^3
• Polarizability: 38.27467 Å^3
• Polar Surface Area: 74.35 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: 0.16
• LOG S: -3.38
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 4