(1R,9aR)-1-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-octahydro-1H-quinolizin-1-ol

• ChemBase ID: 854753
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: n1(c2c(nc1)cc(c(c2)C)C)C[C@]1([C@@H]2N(CCC1)CCCC2)O
• Canonical SMILES: Cc1cc2ncn(c2cc1C)C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H27N3O/c1-14-10-16-17(11-15(14)2)22(13-20-16)12-19(23)7-5-9-21-8-4-3-6-18(19)21/h10-11,13,18,23H,3-9,12H2,1-2H3/t18-,19-/m1/s1
• InChIKey: PHZUGMWKCDKDLB-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-octahydro-1H-quinolizin-1-ol
• IUPAC Traditional name: (1R,9aR)-1-[(5,6-dimethyl-1,3-benzodiazol-1-yl)methyl]-octahydroquinolizin-1-ol
• Synonyms: (1R,9aR)-1-[(5,6-dimethyl-1H-benzimidazol-1-yl)methyl]octahydro-2H-quinolizin-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.755481
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7478653
• LogD (pH = 7.4): 0.8951082
• Log P: 3.1380317
• Molar Refractivity: 93.172 cm^3
• Polarizability: 37.219482 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.41
• LOG S: -3.39
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 2