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

• ChemBase ID: 582184
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: n1(cnc2c1ccc(c2)OC)C[C@]1([C@@H]2N(CCC1)CCCC2)O
• Canonical SMILES: COc1ccc2c(c1)ncn2C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H25N3O2/c1-23-14-6-7-16-15(11-14)19-13-21(16)12-18(22)8-4-10-20-9-3-2-5-17(18)20/h6-7,11,13,17,22H,2-5,8-10,12H2,1H3/t17-,18-/m1/s1
• InChIKey: LPHFMJMLKLLGJP-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.754911
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8447887
• LogD (pH = 7.4): -0.26936382
• Log P: 1.9535178
• Molar Refractivity: 89.5528 cm^3
• Polarizability: 36.188023 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.71
• LOG S: -2.81
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 3