(4aR,7aS)-1-cyclobutanecarbonyl-4-(3,5-dimethylbenzoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 428340
• Molecular Formular: C20H26N2O4S
• Molecular Mass: 390.49644
• Monoisotopic Mass: 390.16132832
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3cc(cc(c3)C)C)CCN2C(=O)C2CCC2)C1
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CCC1
• InChI: InChI=1S/C20H26N2O4S/c1-13-8-14(2)10-16(9-13)20(24)22-7-6-21(19(23)15-4-3-5-15)17-11-27(25,26)12-18(17)22/h8-10,15,17-18H,3-7,11-12H2,1-2H3/t17-,18+/m1/s1
• InChIKey: NKWRAQVPKZIZHC-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-cyclobutanecarbonyl-4-(3,5-dimethylbenzoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-cyclobutanecarbonyl-4-(3,5-dimethylbenzoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(3,5-dimethylbenzoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3763499
• LogD (pH = 7.4): 1.3763508
• Log P: 1.3763508
• Molar Refractivity: 102.2759 cm^3
• Polarizability: 40.187145 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.94
• LOG S: -2.85
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 2