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

• ChemBase ID: 600540
• Molecular Formular: C16H22N4O4S
• Molecular Mass: 366.43528
• Monoisotopic Mass: 366.1361762
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CNC(=O)N)CCN([C@@H]2C1)Cc1ccccc1
• Canonical SMILES: NC(=O)NCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C16H22N4O4S/c17-16(22)18-8-15(21)20-7-6-19(9-12-4-2-1-3-5-12)13-10-25(23,24)11-14(13)20/h1-5,13-14H,6-11H2,(H3,17,18,22)/t13-,14+/m1/s1
• InChIKey: RYGTXYYURMQOKU-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.485197
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8091562
• LogD (pH = 7.4): -1.6723369
• Log P: -1.6702813
• Molar Refractivity: 91.3444 cm^3
• Polarizability: 36.614513 Å^3
• Polar Surface Area: 112.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.72
• LOG S: -2.57
• Polar Surface Area: 112.81 Å^2
• Rotatable Bonds: 4