(1R,9aR)-1-({[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase ID: 639350
• Molecular Formular: C20H30N2O4
• Molecular Mass: 362.4632
• Monoisotopic Mass: 362.22055745
• SMILES: N12[C@@H]([C@](O)(CNCc3c(cc4c(c3)OCCO4)OC)CCC1)CCCC2
• Canonical SMILES: COc1cc2OCCOc2cc1CNC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H30N2O4/c1-24-16-12-18-17(25-9-10-26-18)11-15(16)13-21-14-20(23)6-4-8-22-7-3-2-5-19(20)22/h11-12,19,21,23H,2-10,13-14H2,1H3/t19-,20-/m1/s1
• InChIKey: KYCRYJPDJVOXIA-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-({[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}methyl)-octahydro-1H-quinolizin-1-ol
• IUPAC Traditional name: (1R,9aR)-1-({[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}methyl)-octahydroquinolizin-1-ol
• Synonyms: (1R,9aR)-1-({[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}methyl)octahydro-2H-quinolizin-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.839042
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.3519707
• LogD (pH = 7.4): -0.91210103
• Log P: 1.5150648
• Molar Refractivity: 99.951 cm^3
• Polarizability: 39.62536 Å^3
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.55
• LOG S: -3.01
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 5