2-[(4aR,7aS)-4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid

• ChemBase ID: 514909
• Molecular Formular: C15H20N4O5S
• Molecular Mass: 368.4081
• Monoisotopic Mass: 368.11544076
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(n[nH]3)C3CC3)CCN([C@@H]2C1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C15H20N4O5S/c20-14(21)6-18-3-4-19(13-8-25(23,24)7-12(13)18)15(22)11-5-10(16-17-11)9-1-2-9/h5,9,12-13H,1-4,6-8H2,(H,16,17)(H,20,21)/t12-,13+/m1/s1
• InChIKey: XVLLZSQKLXZJMB-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aR,7aS)-4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• IUPAC Traditional name: [(4aR,7aS)-4-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• Synonyms: [(4aR*,7aS*)-4-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.38510773
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.8401957
• LogD (pH = 7.4): -4.906514
• Log P: -3.4959168
• Molar Refractivity: 87.5623 cm^3
• Polarizability: 34.394196 Å^3
• Polar Surface Area: 123.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.15
• LOG S: -4.28
• Polar Surface Area: 123.67 Å^2
• Rotatable Bonds: 4