N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-N-(3-phenylprop-2-yn-1-yl)cyclopropanamine

• ChemBase ID: 627062
• Molecular Formular: C22H30N2
• Molecular Mass: 322.487
• Monoisotopic Mass: 322.24089897
• SMILES: [C@@H]1([C@@H]2N(CCC1)CCCC2)CN(C1CC1)CC#Cc1ccccc1
• Canonical SMILES: C1CCN2[C@H](C1)[C@@H](CCC2)CN(C1CC1)CC#Cc1ccccc1
• InChI: InChI=1S/C22H30N2/c1-2-8-19(9-3-1)10-6-17-24(21-13-14-21)18-20-11-7-16-23-15-5-4-12-22(20)23/h1-3,8-9,20-22H,4-5,7,11-18H2/t20-,22+/m0/s1
• InChIKey: ZIJVFHDHQOFJFA-RBBKRZOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-N-(3-phenylprop-2-yn-1-yl)cyclopropanamine
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-N-(3-phenylprop-2-yn-1-yl)cyclopropanamine
• Synonyms: N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-N-(3-phenylprop-2-yn-1-yl)cyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.88163817
• LogD (pH = 7.4): 2.1361916
• Log P: 4.293148
• Molar Refractivity: 99.4263 cm^3
• Polarizability: 39.621803 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.51
• LOG S: -3.54
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6