N-{5-[(4aR,7aS)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carbonyl]-2-methylphenyl}cyclopropanecarboxamide

• ChemBase ID: 615061
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3cc(NC(=O)C4CC4)c(cc3)C)CCN[C@H]2C1
• Canonical SMILES: O=C(C1CC1)Nc1cc(ccc1C)C(=O)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C18H23N3O4S/c1-11-2-3-13(8-14(11)20-17(22)12-4-5-12)18(23)21-7-6-19-15-9-26(24,25)10-16(15)21/h2-3,8,12,15-16,19H,4-7,9-10H2,1H3,(H,20,22)/t15-,16+/m0/s1
• InChIKey: WUADNUYRPOVWKU-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[(4aR,7aS)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]-2-methylphenyl}cyclopropanecarboxamide
• IUPAC Traditional name: N-{5-[(4aR,7aS)-6,6-dioxo-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]-2-methylphenyl}cyclopropanecarboxamide
• Synonyms: N-(5-{[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2-methylphenyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790896
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.67845726
• LogD (pH = 7.4): 0.023158774
• Log P: 0.04612881
• Molar Refractivity: 97.9308 cm^3
• Polarizability: 38.113586 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.83
• LOG S: -2.55
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 3