(1S,5R)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

• ChemBase ID: 760501
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: N1(C(=O)Nc2ccc(n3c(ncc3)C)cc2)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@@H]2CCC[C@H](C1)C(=O)N2)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C19H23N5O2/c1-13-20-9-10-24(13)17-7-5-15(6-8-17)22-19(26)23-11-14-3-2-4-16(12-23)21-18(14)25/h5-10,14,16H,2-4,11-12H2,1H3,(H,21,25)(H,22,26)/t14-,16+/m1/s1
• InChIKey: PKSJAPKFZPQIFN-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.102498
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2373696
• LogD (pH = 7.4): 1.0553392
• Log P: 1.1895543
• Molar Refractivity: 109.0292 cm^3
• Polarizability: 37.83827 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.15
• LOG S: -3.21
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 2