(4aR,7aS)-1-(cyclopropylmethyl)-4-[(2-methylnaphthalen-1-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 515157
• Molecular Formular: C22H28N2O2S
• Molecular Mass: 384.53492
• Monoisotopic Mass: 384.18714915
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c4c(ccc3C)cccc4)CCN2CC2CC2)C1
• Canonical SMILES: Cc1ccc2c(c1CN1CCN([C@H]3[C@@H]1CS(=O)(=O)C3)CC1CC1)cccc2
• InChI: InChI=1S/C22H28N2O2S/c1-16-6-9-18-4-2-3-5-19(18)20(16)13-24-11-10-23(12-17-7-8-17)21-14-27(25,26)15-22(21)24/h2-6,9,17,21-22H,7-8,10-15H2,1H3/t21-,22+/m1/s1
• InChIKey: JUDDGEMYVFAICC-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(2-methylnaphthalen-1-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(2-methylnaphthalen-1-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(2-methyl-1-naphthyl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1831982
• LogD (pH = 7.4): 2.6357436
• Log P: 2.8251286
• Molar Refractivity: 109.0264 cm^3
• Polarizability: 44.91545 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.94
• LOG S: -3.51
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4