(1S,5R)-6-(2-methoxyethyl)-3-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 501294
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1sc(c2n[nH]cc2)cc1)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc(s1)c1cc[nH]n1
• InChI: InChI=1S/C18H24N4O2S/c1-24-9-8-22-14-3-2-13(18(22)23)10-21(11-14)12-15-4-5-17(25-15)16-6-7-19-20-16/h4-7,13-14H,2-3,8-12H2,1H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: YEOQYPRJIIPNLX-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2-methoxyethyl)-3-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(2-methoxyethyl)-3-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(2-methoxyethyl)-3-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2938198
• LogD (pH = 7.4): 0.32949173
• Log P: 1.8721839
• Molar Refractivity: 98.3145 cm^3
• Polarizability: 38.980133 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -3.04
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6