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

• ChemBase ID: 375538
• Molecular Formular: C19H28N2O4S
• Molecular Mass: 380.50162
• Monoisotopic Mass: 380.17697839
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)OCCC)CCN([C@H]2C1)Cc1c(CC)cccc1
• Canonical SMILES: CCCOC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccccc1CC
• InChI: InChI=1S/C19H28N2O4S/c1-3-11-25-19(22)21-10-9-20(17-13-26(23,24)14-18(17)21)12-16-8-6-5-7-15(16)4-2/h5-8,17-18H,3-4,9-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: IPWRMFSXWDWRTH-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl (4aR,7aS)-4-[(2-ethylphenyl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• IUPAC Traditional name: propyl (4aR,7aS)-4-[(2-ethylphenyl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• Synonyms: propyl (4aR*,7aS*)-4-(2-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): 2.0290475
• LogD (pH = 7.4): 2.222049
• Log P: 2.225159
• Molar Refractivity: 100.4026 cm^3
• Polarizability: 40.349743 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.74
• LOG S: -3.31
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6