(1S,5R)-6-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 583456
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4ncsc4)C[C@@H](C2)CC3)cc(n[nH]1)C(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C18H25N5OS/c1-12(2)16-5-17(21-20-16)18(24)23-7-13-3-4-15(23)9-22(6-13)8-14-10-25-11-19-14/h5,10-13,15H,3-4,6-9H2,1-2H3,(H,20,21)/t13-,15+/m0/s1
• InChIKey: MFSORDDBLFPKRW-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(5-isopropyl-2H-pyrazole-3-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.717871
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5690609
• LogD (pH = 7.4): 1.6782923
• Log P: 1.7522591
• Molar Refractivity: 99.4579 cm^3
• Polarizability: 37.613792 Å^3
• Polar Surface Area: 65.12 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: 0.09
• LOG S: -3.21
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4