N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-methylbut-2-enamide

• ChemBase ID: 647833
• Molecular Formular: C13H23N3O
• Molecular Mass: 237.34122
• Monoisotopic Mass: 237.18411237
• SMILES: N12[C@@H](C[C@H](NC(=O)C=C(C)C)C1)CN(CC2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)C=C(C)C
• InChI: InChI=1S/C13H23N3O/c1-10(2)6-13(17)14-11-7-12-9-15(3)4-5-16(12)8-11/h6,11-12H,4-5,7-9H2,1-3H3,(H,14,17)/t11-,12-/m0/s1
• InChIKey: MWBKGCPNMHEUAW-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-methylbut-2-enamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-3-methylbut-2-enamide
• Synonyms: 3-methyl-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]but-2-enamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.075052
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6518526
• LogD (pH = 7.4): -0.98399967
• Log P: 0.45341006
• Molar Refractivity: 70.2718 cm^3
• Polarizability: 27.236355 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.02
• LOG S: -2.26
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2