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

• ChemBase ID: 605215
• Molecular Formular: C19H28N2O4S
• Molecular Mass: 380.50162
• Monoisotopic Mass: 380.17697839
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)OC(C)C)CCN([C@H]2C1)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)OC(C)C
• InChI: InChI=1S/C19H28N2O4S/c1-4-15-5-7-16(8-6-15)11-20-9-10-21(19(22)25-14(2)3)18-13-26(23,24)12-17(18)20/h5-8,14,17-18H,4,9-13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: CALPZEQXEPFMBE-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0138972
• LogD (pH = 7.4): 2.1177137
• Log P: 2.1192117
• Molar Refractivity: 100.2974 cm^3
• Polarizability: 40.34949 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.55
• LOG S: -3.14
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5