(1S,9aR)-1-({4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)-octahydro-1H-quinolizine

• ChemBase ID: 388217
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: n1c(onc1CC1CCN(C[C@H]2[C@@H]3N(CCC2)CCCC3)CC1)C1CC1
• Canonical SMILES: C1CCN2[C@H](C1)[C@@H](CCC2)CN1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C21H34N4O/c1-2-10-25-11-3-4-18(19(25)5-1)15-24-12-8-16(9-13-24)14-20-22-21(26-23-20)17-6-7-17/h16-19H,1-15H2/t18-,19+/m0/s1
• InChIKey: WPRHXTWIRMOLFN-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9aR)-1-({4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)-octahydro-1H-quinolizine
• IUPAC Traditional name: (1S,9aR)-1-({4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)-octahydro-1H-quinolizine
• Synonyms: (1S,9aR)-1-({4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperidinyl}methyl)octahydro-2H-quinolizine

CALCULATED PROPERTIES

JChem

• Polarizability: 40.404495 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.4733553
• LogD (pH = 7.4): 0.051648058
• Log P: 3.208319
• Molar Refractivity: 105.4223 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 2.63
• LOG S: -3.05