2-(3-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}propyl)phenol

• ChemBase ID: 627323
• Molecular Formular: C19H30N2O
• Molecular Mass: 302.4543
• Monoisotopic Mass: 302.23581359
• SMILES: N12[C@@H]([C@H](CNCCCc3c(O)cccc3)CCC1)CCCC2
• Canonical SMILES: Oc1ccccc1CCCNC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H30N2O/c22-19-11-2-1-7-16(19)8-5-12-20-15-17-9-6-14-21-13-4-3-10-18(17)21/h1-2,7,11,17-18,20,22H,3-6,8-10,12-15H2/t17-,18+/m0/s1
• InChIKey: KCBRBWMIWNKKFN-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}propyl)phenol
• IUPAC Traditional name: 2-(3-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}propyl)phenol
• Synonyms: 2-(3-{[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]amino}propyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.078935
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2079425
• LogD (pH = 7.4): -0.107489064
• Log P: 2.5613728
• Molar Refractivity: 92.6254 cm^3
• Polarizability: 36.422623 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.66
• LOG S: -2.09
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 6