(4aS,7aR)-1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-methylpropanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 565212
• Molecular Formular: C18H25FN2O4S
• Molecular Mass: 384.4655032
• Monoisotopic Mass: 384.15190651
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)Cc1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C)F
• InChI: InChI=1S/C18H25FN2O4S/c1-12(2)18(22)21-7-6-20(15-10-26(23,24)11-16(15)21)9-13-8-14(19)4-5-17(13)25-3/h4-5,8,12,15-16H,6-7,9-11H2,1-3H3/t15-,16+/m0/s1
• InChIKey: LSSPUDMLYMSNBH-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(5-fluoro-2-methoxybenzyl)-4-isobutyryloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9839028
• LogD (pH = 7.4): 0.99693155
• Log P: 0.99710023
• Molar Refractivity: 95.7452 cm^3
• Polarizability: 38.29146 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.5
• LOG S: -3.28
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4