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

• ChemBase ID: 370531
• Molecular Formular: C18H24N2O5S
• Molecular Mass: 380.45856
• Monoisotopic Mass: 380.14059288
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(c(ccc3)C)C)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1C)C
• InChI: InChI=1S/C18H24N2O5S/c1-12-4-3-5-14(13(12)2)18(23)20-9-8-19(7-6-17(21)22)15-10-26(24,25)11-16(15)20/h3-5,15-16H,6-11H2,1-2H3,(H,21,22)/t15-,16+/m1/s1
• InChIKey: HPLZTJXUSJRHNG-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7955859
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6431581
• LogD (pH = 7.4): -2.7507403
• Log P: -1.3490636
• Molar Refractivity: 96.7885 cm^3
• Polarizability: 38.09829 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: 0.43
• LOG S: -2.34
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 4