(1S,2S,9S)-N-[3-(1H-imidazol-5-yl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide

• ChemBase ID: 430442
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: N12[C@H]([C@@H]3CN(C(=O)Nc4cc(c5[nH]cnc5)ccc4)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)[C@H]1N(C2)C(=O)CCC1)Nc1cccc(c1)c1[nH]cnc1
• InChI: InChI=1S/C21H25N5O2/c27-20-6-2-5-19-16-7-14(11-26(19)20)10-25(12-16)21(28)24-17-4-1-3-15(8-17)18-9-22-13-23-18/h1,3-4,8-9,13-14,16,19H,2,5-7,10-12H2,(H,22,23)(H,24,28)/t14?,16?,19-/m0/s1
• InChIKey: LJSHQFUYIUXBAN-KJXMEXGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,9S)-N-[3-(1H-imidazol-5-yl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecane-11-carboxamide
• IUPAC Traditional name: (1S,2S,9S)-N-[3-(3H-imidazol-4-yl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecane-11-carboxamide
• Synonyms: (1S,2S,9S)-N-[3-(1H-imidazol-5-yl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridecane-11-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.227927
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.24387619
• LogD (pH = 7.4): 0.7032777
• Log P: 0.7491439
• Molar Refractivity: 107.0078 cm^3
• Polarizability: 41.533627 Å^3
• Polar Surface Area: 81.33 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: 1.16
• LOG S: -2.96
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 2