(1R,9aR)-1-({methyl[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase ID: 391640
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(C[C@]1([C@@H]2N(CCC1)CCCC2)O)C
• Canonical SMILES: CN(C[C@]1(O)CCCN2[C@@H]1CCCC2)Cc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C20H30N4O/c1-15-7-8-16-17(12-15)22-19(21-16)13-23(2)14-20(25)9-5-11-24-10-4-3-6-18(20)24/h7-8,12,18,25H,3-6,9-11,13-14H2,1-2H3,(H,21,22)/t18-,20-/m1/s1
• InChIKey: XVVHYEYJCRGPNK-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.750874
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7304915
• LogD (pH = 7.4): 0.15470698
• Log P: 2.4154975
• Molar Refractivity: 101.1038 cm^3
• Polarizability: 40.749897 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.1
• LOG S: -3.33
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 4