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

• ChemBase ID: 559383
• Molecular Formular: C16H30N2O2
• Molecular Mass: 282.4216
• Monoisotopic Mass: 282.23072821
• SMILES: [C@@]1(CN2[C@@H](COC)CCC2)([C@@H]2N(CCC1)CCCC2)O
• Canonical SMILES: COC[C@H]1CCCN1C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C16H30N2O2/c1-20-12-14-6-4-10-18(14)13-16(19)8-5-11-17-9-3-2-7-15(16)17/h14-15,19H,2-13H2,1H3/t14-,15-,16-/m1/s1
• InChIKey: DSBFWMPIRBFPBS-BZUAXINKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.83107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.3773093
• LogD (pH = 7.4): -1.9016411
• Log P: 1.2367674
• Molar Refractivity: 81.4672 cm^3
• Polarizability: 32.37603 Å^3
• Polar Surface Area: 35.94 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: 1.9
• LOG S: -1.88
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4