(1R,9aR)-1-{[(3-phenylpropyl)amino]methyl}-octahydro-1H-quinolizin-1-ol

• ChemBase ID: 551059
• Molecular Formular: C19H30N2O
• Molecular Mass: 302.4543
• Monoisotopic Mass: 302.23581359
• SMILES: N12[C@@H]([C@](O)(CNCCCc3ccccc3)CCC1)CCCC2
• Canonical SMILES: O[C@@]1(CNCCCc2ccccc2)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H30N2O/c22-19(12-7-15-21-14-5-4-11-18(19)21)16-20-13-6-10-17-8-2-1-3-9-17/h1-3,8-9,18,20,22H,4-7,10-16H2/t18-,19-/m1/s1
• InChIKey: JXPSLURLVBNSTI-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-{[(3-phenylpropyl)amino]methyl}-octahydro-1H-quinolizin-1-ol
• IUPAC Traditional name: (1R,9aR)-1-{[(3-phenylpropyl)amino]methyl}-octahydroquinolizin-1-ol
• Synonyms: (1R,9aR)-1-{[(3-phenylpropyl)amino]methyl}octahydro-2H-quinolizin-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.840815
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8039696
• LogD (pH = 7.4): -0.44724837
• Log P: 2.8928335
• Molar Refractivity: 91.8864 cm^3
• Polarizability: 36.438183 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: 3.2
• LOG S: -3.13
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 6