(4aR,7aS)-1-cyclopropanecarbonyl-4-(3-fluoro-4-methylbenzoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 852355
• Molecular Formular: C18H21FN2O4S
• Molecular Mass: 380.4337432
• Monoisotopic Mass: 380.12060638
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3cc(c(cc3)C)F)CCN2C(=O)C2CC2)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(c(c1)F)C)C1CC1
• InChI: InChI=1S/C18H21FN2O4S/c1-11-2-3-13(8-14(11)19)18(23)21-7-6-20(17(22)12-4-5-12)15-9-26(24,25)10-16(15)21/h2-3,8,12,15-16H,4-7,9-10H2,1H3/t15-,16+/m1/s1
• InChIKey: GIVHYRRDECSPFT-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-cyclopropanecarbonyl-4-(3-fluoro-4-methylbenzoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-cyclopropanecarbonyl-4-(3-fluoro-4-methylbenzoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-(3-fluoro-4-methylbenzoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.43
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0
• Log P: 0.17

JChem

• Molar Refractivity: 92.8501 cm^3
• Polarizability: 36.34522 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.56106216
• LogD (pH = 7.4): 0.56106263
• Log P: 0.56106263