2-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 710486
• Molecular Formular: C19H30N4O
• Molecular Mass: 330.4677
• Monoisotopic Mass: 330.2419616
• SMILES: c12c([nH]c(n1)C[C@H]1[C@@H]3N(CCC1)CCCC3)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)C[C@@H]1CCCN2[C@@H]1CCCC2)(C)C
• InChI: InChI=1S/C19H30N4O/c1-19(2)11-14-17(18(24)20-12-19)22-16(21-14)10-13-6-5-9-23-8-4-3-7-15(13)23/h13,15H,3-12H2,1-2H3,(H,20,24)(H,21,22)/t13-,15+/m0/s1
• InChIKey: RIZQHQQUKGOHPI-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 7,7-dimethyl-2-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.922811
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3031337
• LogD (pH = 7.4): -0.03731095
• Log P: 1.7326936
• Molar Refractivity: 95.905 cm^3
• Polarizability: 36.867702 Å^3
• Polar Surface Area: 61.02 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: 2.5
• LOG S: -3.74
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2