(4aS,7aR)-1-(2,5-dimethylfuran-3-carbonyl)-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 422604
• Molecular Formular: C16H24N2O4S
• Molecular Mass: 340.43776
• Monoisotopic Mass: 340.14567826
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CCC)c(oc(c1)C)C
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C16H24N2O4S/c1-4-5-17-6-7-18(15-10-23(20,21)9-14(15)17)16(19)13-8-11(2)22-12(13)3/h8,14-15H,4-7,9-10H2,1-3H3/t14-,15+/m1/s1
• InChIKey: QWBWYKMYBYFGPC-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(2,5-dimethylfuran-3-carbonyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(2,5-dimethylfuran-3-carbonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(2,5-dimethyl-3-furoyl)-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.12899564
• LogD (pH = 7.4): 0.31399605
• Log P: 0.31694728
• Molar Refractivity: 88.0075 cm^3
• Polarizability: 34.444138 Å^3
• Polar Surface Area: 70.83 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: 1.49
• LOG S: -2.96
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 3