2-[(4aR,7aS)-4-[3-(dimethylamino)benzoyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid

• ChemBase ID: 686259
• Molecular Formular: C17H23N3O5S
• Molecular Mass: 381.44662
• Monoisotopic Mass: 381.13584185
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(N(C)C)ccc3)CCN([C@@H]2C1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C17H23N3O5S/c1-18(2)13-5-3-4-12(8-13)17(23)20-7-6-19(9-16(21)22)14-10-26(24,25)11-15(14)20/h3-5,8,14-15H,6-7,9-11H2,1-2H3,(H,21,22)/t14-,15+/m1/s1
• InChIKey: ZOIVHQRGZKQDFF-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aR,7aS)-4-[3-(dimethylamino)benzoyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• IUPAC Traditional name: [(4aR,7aS)-4-[3-(dimethylamino)benzoyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• Synonyms: [(4aR*,7aS*)-4-[3-(dimethylamino)benzoyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.86171275
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.7407691
• LogD (pH = 7.4): -3.877232
• Log P: -2.5730357
• Molar Refractivity: 96.4353 cm^3
• Polarizability: 37.576004 Å^3
• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.11
• LOG S: -5.46
• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 4