(4aS,7aR)-4-[2-(dimethylamino)acetyl]-N-(furan-2-ylmethyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase ID: 490369
• Molecular Formular: C16H24N4O5S
• Molecular Mass: 384.45056
• Monoisotopic Mass: 384.14674089
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)CN(C)C)CCN2C(=O)NCc2occc2)C1
• Canonical SMILES: CN(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C16H24N4O5S/c1-18(2)9-15(21)19-5-6-20(14-11-26(23,24)10-13(14)19)16(22)17-8-12-4-3-7-25-12/h3-4,7,13-14H,5-6,8-11H2,1-2H3,(H,17,22)/t13-,14+/m1/s1
• InChIKey: OPCXVMKXLODNPF-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-4-[2-(dimethylamino)acetyl]-N-(furan-2-ylmethyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC Traditional name: (4aS,7aR)-4-[2-(dimethylamino)acetyl]-N-(furan-2-ylmethyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• Synonyms: (4aS*,7aR*)-4-(N,N-dimethylglycyl)-N-(2-furylmethyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Polarizability: 37.235424 Å^3
• Polar Surface Area: 103.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.290702
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8586473
• LogD (pH = 7.4): -2.1838655
• Log P: -2.1626825
• Molar Refractivity: 93.5287 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 103.17 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: -0.95
• LOG S: -2.5