(1S,5R)-N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

• ChemBase ID: 778613
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)N1C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)N1C[C@@H]2CCC[C@H](C1)C(=O)N2)c1ccccc1
• InChI: InChI=1S/C21H27N5O2/c1-3-18-14(2)19(26(24-18)17-10-5-4-6-11-17)23-21(28)25-12-15-8-7-9-16(13-25)22-20(15)27/h4-6,10-11,15-16H,3,7-9,12-13H2,1-2H3,(H,22,27)(H,23,28)/t15-,16+/m1/s1
• InChIKey: UTXMFKUCRUCVNO-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• IUPAC Traditional name: (1S,5R)-N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• Synonyms: (1S*,5R*)-N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.314429
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.823602
• LogD (pH = 7.4): 2.8237596
• Log P: 2.823762
• Molar Refractivity: 108.5147 cm^3
• Polarizability: 41.433167 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.15
• LOG S: -3.82
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3