3-(1-methyl-1H-pyrazol-4-yl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase ID: 622982
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: N1(C(=O)CCc2cn(nc2)C)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)CCc1cnn(c1)C
• InChI: InChI=1S/C18H25N5OS/c1-21-7-14(6-20-21)3-5-18(24)23-9-15-2-4-17(23)11-22(8-15)10-16-12-25-13-19-16/h6-7,12-13,15,17H,2-5,8-11H2,1H3/t15-,17+/m0/s1
• InChIKey: LIUPLDNZIKNRPG-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrazol-4-yl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC Traditional name: 3-(1-methylpyrazol-4-yl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• Synonyms: (1S*,5R*)-6-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.37394142
• LogD (pH = 7.4): 0.89476115
• Log P: 1.0057758
• Molar Refractivity: 109.6559 cm^3
• Polarizability: 37.81699 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.3
• LOG S: -3.39
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5