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

• ChemBase ID: 450775
• Molecular Formular: C18H22N2O5S
• Molecular Mass: 378.44268
• Monoisotopic Mass: 378.12494281
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C3(CC3)c3ccccc3)CCN([C@@H]2C1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C18H22N2O5S/c21-16(22)10-19-8-9-20(15-12-26(24,25)11-14(15)19)17(23)18(6-7-18)13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H,21,22)/t14-,15+/m1/s1
• InChIKey: OBPQTIFIPCJUNZ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.9995349
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1126664
• LogD (pH = 7.4): -3.3298025
• Log P: -1.8091394
• Molar Refractivity: 93.3314 cm^3
• Polarizability: 37.737648 Å^3
• Polar Surface Area: 94.99 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: 1.15
• LOG S: -5.01
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 4