(1S,5R)-3-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 519680
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C)C
• InChI: InChI=1S/C17H26N4O3/c1-4-24-8-7-21-15(9-12(2)18-21)17(23)20-10-13-5-6-14(11-20)19(3)16(13)22/h9,13-14H,4-8,10-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: JZKUOJOQBCPGKA-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.18213437
• LogD (pH = 7.4): -0.18202955
• Log P: -0.18202822
• Molar Refractivity: 101.639 cm^3
• Polarizability: 34.25819 Å^3
• Polar Surface Area: 67.67 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: -1.1
• LOG S: -2.01
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5