{2-[(4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-2-oxoethyl}urea

• ChemBase ID: 373053
• Molecular Formular: C15H22N4O5S
• Molecular Mass: 370.42398
• Monoisotopic Mass: 370.13109082
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CNC(=O)N)CCN([C@@H]2C1)Cc1oc(cc1)C
• Canonical SMILES: NC(=O)NCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccc(o1)C
• InChI: InChI=1S/C15H22N4O5S/c1-10-2-3-11(24-10)7-18-4-5-19(14(20)6-17-15(16)21)13-9-25(22,23)8-12(13)18/h2-3,12-13H,4-9H2,1H3,(H3,16,17,21)/t12-,13+/m1/s1
• InChIKey: BWXJKJSXPVCZJN-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-2-oxoethyl}urea
• IUPAC Traditional name: 2-[(4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-2-oxoethylurea
• Synonyms: N-{2-[(4aS*,7aR*)-4-[(5-methyl-2-furyl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.111945
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.468553
• LogD (pH = 7.4): -2.4112551
• Log P: -2.4104733
• Molar Refractivity: 88.885 cm^3
• Polarizability: 35.34089 Å^3
• Polar Surface Area: 125.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.1
• LOG S: -2.27
• Polar Surface Area: 125.95 Å^2
• Rotatable Bonds: 4