(4aR,7aS)-1-cyclopropanecarbonyl-4-(4-methoxy-3-methylbenzoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 865983
• Molecular Formular: C19H24N2O5S
• Molecular Mass: 392.46926
• Monoisotopic Mass: 392.14059288
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3cc(c(cc3)OC)C)CCN2C(=O)C2CC2)C1
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CC1
• InChI: InChI=1S/C19H24N2O5S/c1-12-9-14(5-6-17(12)26-2)19(23)21-8-7-20(18(22)13-3-4-13)15-10-27(24,25)11-16(15)21/h5-6,9,13,15-16H,3-4,7-8,10-11H2,1-2H3/t15-,16+/m1/s1
• InChIKey: GLHAZRYHZBLBKH-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-cyclopropanecarbonyl-4-(4-methoxy-3-methylbenzoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-cyclopropanecarbonyl-4-(4-methoxy-3-methylbenzoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-(4-methoxy-3-methylbenzoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.2606889
• LogD (pH = 7.4): 0.26068944
• Log P: 0.26068944
• Molar Refractivity: 99.0969 cm^3
• Polarizability: 39.141987 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.44
• LOG S: -2.44
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 3