propan-2-yl (4aR,7aS)-4-[(3-methoxyphenyl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxylate

• ChemBase ID: 791962
• Molecular Formular: C18H26N2O5S
• Molecular Mass: 382.47444
• Monoisotopic Mass: 382.15624294
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)OC(C)C)CCN([C@H]2C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)OC(C)C
• InChI: InChI=1S/C18H26N2O5S/c1-13(2)25-18(21)20-8-7-19(16-11-26(22,23)12-17(16)20)10-14-5-4-6-15(9-14)24-3/h4-6,9,13,16-17H,7-8,10-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: YAFJBJRXNJKMPQ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl (4aR,7aS)-4-[(3-methoxyphenyl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• IUPAC Traditional name: isopropyl (4aR,7aS)-4-[(3-methoxyphenyl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• Synonyms: isopropyl (4aR*,7aS*)-4-(3-methoxybenzyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxylate 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.94922024
• LogD (pH = 7.4): 1.0028223
• Log P: 1.0035503
• Molar Refractivity: 97.1184 cm^3
• Polarizability: 39.29215 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.48
• LOG S: -2.24
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5