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

• ChemBase ID: 386792
• Molecular Formular: C18H24N2O5S
• Molecular Mass: 380.45856
• Monoisotopic Mass: 380.14059288
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)C(=O)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C
• InChI: InChI=1S/C18H24N2O5S/c1-12(2)18(23)20-7-6-19(15-10-26(24,25)11-16(15)20)17(22)9-13-4-3-5-14(21)8-13/h3-5,8,12,15-16,21H,6-7,9-11H2,1-2H3/t15-,16+/m0/s1
• InChIKey: MGRQGSNLTDWCEP-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[2-(3-hydroxyphenyl)acetyl]-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[2-(3-hydroxyphenyl)acetyl]-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 3-{2-[(4aS*,7aR*)-4-isobutyryl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.43806
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.045215026
• LogD (pH = 7.4): 0.041328162
• Log P: 0.045265287
• Molar Refractivity: 95.427 cm^3
• Polarizability: 38.237217 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.24
• LOG S: -2.91
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3