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

• ChemBase ID: 514662
• Molecular Formular: C17H24N2O4S2
• Molecular Mass: 384.51346
• Monoisotopic Mass: 384.11774926
• SMILES: S(=O)(=O)(N1[C@@H]2[C@H](N(CC3CC3)CC1)CS(=O)(=O)C2)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1S(=O)(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C17H24N2O4S2/c1-13-4-2-3-5-17(13)25(22,23)19-9-8-18(10-14-6-7-14)15-11-24(20,21)12-16(15)19/h2-5,14-16H,6-12H2,1H3/t15-,16+/m1/s1
• InChIKey: BLEJJZPLGYQDSI-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.85213625
• LogD (pH = 7.4): 0.94629514
• Log P: 0.9476379
• Molar Refractivity: 95.9848 cm^3
• Polarizability: 39.34145 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.48
• LOG S: -3.11
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 3