(1S,5R)-6-(2-methoxyethyl)-3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 711167
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H26N4O3/c1-25-9-8-22-13-7-6-12(17(22)23)10-21(11-13)18(24)16-14-4-2-3-5-15(14)19-20-16/h12-13H,2-11H2,1H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: YEKIWWKZZLOXSX-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2-methoxyethyl)-3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(2-methoxyethyl)-3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(2-methoxyethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.951999
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.88831055
• LogD (pH = 7.4): 0.8883145
• Log P: 0.88831466
• Molar Refractivity: 94.3471 cm^3
• Polarizability: 35.380383 Å^3
• Polar Surface Area: 78.53 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: -0.26
• LOG S: -2.81
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4