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

• ChemBase ID: 609415
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: n1(c(nc2c1ccc(c2)C)COC)C[C@]1([C@@H]2N(CCC1)CCCC2)O
• Canonical SMILES: COCc1nc2c(n1C[C@]1(O)CCCN3[C@@H]1CCCC3)ccc(c2)C
• InChI: InChI=1S/C20H29N3O2/c1-15-7-8-17-16(12-15)21-19(13-25-2)23(17)14-20(24)9-5-11-22-10-4-3-6-18(20)22/h7-8,12,18,24H,3-6,9-11,13-14H2,1-2H3/t18-,20-/m1/s1
• InChIKey: JELMCEKNHAQDSS-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.751334
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8872291
• LogD (pH = 7.4): 0.4614478
• Log P: 2.5735536
• Molar Refractivity: 99.0249 cm^3
• Polarizability: 39.81188 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -3.04
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 4