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

• ChemBase ID: 438150
• Molecular Formular: C19H28N2O2S
• Molecular Mass: 348.50282
• Monoisotopic Mass: 348.18714915
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(c(cc3)C)C)CCN2CC2CC2)C1
• Canonical SMILES: Cc1ccc(cc1C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C19H28N2O2S/c1-14-3-4-17(9-15(14)2)11-21-8-7-20(10-16-5-6-16)18-12-24(22,23)13-19(18)21/h3-4,9,16,18-19H,5-8,10-13H2,1-2H3/t18-,19+/m1/s1
• InChIKey: HYSMFMGCNJTHSZ-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9797302
• LogD (pH = 7.4): 2.2404895
• Log P: 2.3490732
• Molar Refractivity: 97.6174 cm^3
• Polarizability: 39.15053 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: 2.17
• LOG S: -2.59
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4