3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[2-(1H-pyrrol-1-yl)ethyl]propanamide

• ChemBase ID: 789473
• Molecular Formular: C18H29N3O
• Molecular Mass: 303.44236
• Monoisotopic Mass: 303.23106256
• SMILES: N12[C@@H]([C@H](CCC(=O)NCCn3cccc3)CCC1)CCCC2
• Canonical SMILES: O=C(CC[C@@H]1CCCN2[C@@H]1CCCC2)NCCn1cccc1
• InChI: InChI=1S/C18H29N3O/c22-18(19-10-15-20-11-3-4-12-20)9-8-16-6-5-14-21-13-2-1-7-17(16)21/h3-4,11-12,16-17H,1-2,5-10,13-15H2,(H,19,22)/t16-,17+/m0/s1
• InChIKey: ZDBNANZNOASLPP-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[2-(1H-pyrrol-1-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[2-(pyrrol-1-yl)ethyl]propanamide
• Synonyms: 3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]-N-[2-(1H-pyrrol-1-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.209303
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0012478
• LogD (pH = 7.4): 0.20597188
• Log P: 2.4065516
• Molar Refractivity: 89.7447 cm^3
• Polarizability: 35.098083 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.51
• LOG S: -3.56
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 6