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

• ChemBase ID: 320675
• Molecular Formular: C13H21N3O5S
• Molecular Mass: 331.38794
• Monoisotopic Mass: 331.12019179
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)N3CCCC3)CCN([C@@H]2C1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)N1CCCC1
• InChI: InChI=1S/C13H21N3O5S/c17-12(18)7-15-5-6-16(13(19)14-3-1-2-4-14)11-9-22(20,21)8-10(11)15/h10-11H,1-9H2,(H,17,18)/t10-,11+/m1/s1
• InChIKey: YAYBRLDKPNYFGS-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aR,7aS)-6,6-dioxo-4-(pyrrolidine-1-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• IUPAC Traditional name: [(4aR,7aS)-6,6-dioxo-4-(pyrrolidine-1-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• Synonyms: [(4aR*,7aS*)-6,6-dioxido-4-(pyrrolidin-1-ylcarbonyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.96936786
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.0888586
• LogD (pH = 7.4): -5.2891026
• Log P: -3.788136
• Molar Refractivity: 77.3473 cm^3
• Polarizability: 31.23653 Å^3
• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.07
• LOG S: -5.06
• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 2