(1R,9aR)-1-{[(furan-2-ylmethyl)(prop-2-yn-1-yl)amino]methyl}-octahydro-1H-quinolizin-1-ol

• ChemBase ID: 710549
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN(Cc1occc1)CC#C)O
• Canonical SMILES: C#CCN(C[C@]1(O)CCCN2[C@@H]1CCCC2)Cc1ccco1
• InChI: InChI=1S/C18H26N2O2/c1-2-10-19(14-16-7-5-13-22-16)15-18(21)9-6-12-20-11-4-3-8-17(18)20/h1,5,7,13,17,21H,3-4,6,8-12,14-15H2/t17-,18-/m1/s1
• InChIKey: CVLVUXNWEOXAMU-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-{[(furan-2-ylmethyl)(prop-2-yn-1-yl)amino]methyl}-octahydro-1H-quinolizin-1-ol
• IUPAC Traditional name: (1R,9aR)-1-{[(furan-2-ylmethyl)(prop-2-yn-1-yl)amino]methyl}-octahydroquinolizin-1-ol
• Synonyms: (1R,9aR)-1-{[(2-furylmethyl)(prop-2-yn-1-yl)amino]methyl}octahydro-2H-quinolizin-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.827961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.256596
• LogD (pH = 7.4): -0.24865782
• Log P: 1.8309813
• Molar Refractivity: 87.7962 cm^3
• Polarizability: 34.08802 Å^3
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -2.92
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 6