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

• ChemBase ID: 666904
• Molecular Formular: C18H26N2O5S
• Molecular Mass: 382.47444
• Monoisotopic Mass: 382.15624294
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)OCCC)CCN([C@H]2C1)Cc1c(OC)cccc1
• Canonical SMILES: CCCOC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccccc1OC
• InChI: InChI=1S/C18H26N2O5S/c1-3-10-25-18(21)20-9-8-19(15-12-26(22,23)13-16(15)20)11-14-6-4-5-7-17(14)24-2/h4-7,15-16H,3,8-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: CXQWHHWNGCXZLY-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl (4aR,7aS)-4-[(2-methoxyphenyl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• IUPAC Traditional name: propyl (4aR,7aS)-4-[(2-methoxyphenyl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• Synonyms: propyl (4aR*,7aS*)-4-(2-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): 1.0692326
• LogD (pH = 7.4): 1.1089668
• Log P: 1.1094977
• Molar Refractivity: 97.2236 cm^3
• Polarizability: 39.29235 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.66
• LOG S: -2.4
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 6