(1R,9aR)-1-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-octahydro-1H-quinolizin-1-ol

• ChemBase ID: 737012
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: n1(c(nc2c1cccc2)C)C[C@]1([C@@H]2N(CCC1)CCCC2)O
• Canonical SMILES: Cc1nc2c(n1C[C@]1(O)CCCN3[C@@H]1CCCC3)cccc2
• InChI: InChI=1S/C18H25N3O/c1-14-19-15-7-2-3-8-16(15)21(14)13-18(22)10-6-12-20-11-5-4-9-17(18)20/h2-3,7-8,17,22H,4-6,9-13H2,1H3/t17-,18-/m1/s1
• InChIKey: VFAXYMRWSAAODX-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.754658
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6752539
• LogD (pH = 7.4): 0.085017756
• Log P: 2.2342536
• Molar Refractivity: 87.5303 cm^3
• Polarizability: 35.45482 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: 2.73
• LOG S: -2.71
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 2