4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-butylpiperazin-2-one

• ChemBase ID: 558914
• Molecular Formular: C18H33N3O
• Molecular Mass: 307.47412
• Monoisotopic Mass: 307.26236269
• SMILES: C1(=O)N(CCN(C1)C[C@H]1[C@@H]2N(CCC1)CCCC2)CCCC
• Canonical SMILES: CCCCN1CCN(CC1=O)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H33N3O/c1-2-3-9-21-13-12-19(15-18(21)22)14-16-7-6-11-20-10-5-4-8-17(16)20/h16-17H,2-15H2,1H3/t16-,17+/m0/s1
• InChIKey: RSLYRYXYQOXJNX-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-butylpiperazin-2-one
• IUPAC Traditional name: 4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-butylpiperazin-2-one
• Synonyms: 1-butyl-4-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.419567
• LogD (pH = 7.4): -0.02248777
• Log P: 1.9000331
• Molar Refractivity: 91.5754 cm^3
• Polarizability: 35.96096 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.86
• LOG S: -3.88
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5