N-[(1S,3aS,6aS)-octahydropentalen-1-yl]quinoxalin-2-amine

• ChemBase ID: 679185
• Molecular Formular: C16H19N3
• Molecular Mass: 253.34216
• Monoisotopic Mass: 253.15789762
• SMILES: n1c(N[C@@H]2[C@@H]3[C@H](CC2)CCC3)cnc2c1cccc2
• Canonical SMILES: C1C[C@@H]2[C@H](C1)[C@H](CC2)Nc1cnc2c(n1)cccc2
• InChI: InChI=1S/C16H19N3/c1-2-7-15-14(6-1)17-10-16(19-15)18-13-9-8-11-4-3-5-12(11)13/h1-2,6-7,10-13H,3-5,8-9H2,(H,18,19)/t11-,12-,13-/m0/s1
• InChIKey: VYMYABSHGVTSEN-AVGNSLFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]quinoxalin-2-amine
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]quinoxalin-2-amine
• Synonyms: N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]quinoxalin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.853863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.352691
• LogD (pH = 7.4): 3.353836
• Log P: 3.3538506
• Molar Refractivity: 76.1899 cm^3
• Polarizability: 30.510296 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.82
• LOG S: -4.31
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2