(4aS,7aR)-4-[(4-hydroxy-3-methylphenyl)methyl]-6,6-dioxo-N-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase ID: 554351
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NCCC)CCN([C@@H]2C1)Cc1cc(c(cc1)O)C
• Canonical SMILES: CCCNC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccc(c(c1)C)O
• InChI: InChI=1S/C18H27N3O4S/c1-3-6-19-18(23)21-8-7-20(15-11-26(24,25)12-16(15)21)10-14-4-5-17(22)13(2)9-14/h4-5,9,15-16,22H,3,6-8,10-12H2,1-2H3,(H,19,23)/t15-,16+/m1/s1
• InChIKey: XZIJWIITAIFRQD-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-4-[(4-hydroxy-3-methylphenyl)methyl]-6,6-dioxo-N-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC Traditional name: (4aS,7aR)-4-[(4-hydroxy-3-methylphenyl)methyl]-6,6-dioxo-N-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• Synonyms: (4aS*,7aR*)-4-(4-hydroxy-3-methylbenzyl)-N-propylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6571123
• LogD (pH = 7.4): 0.7450643
• Log P: 0.74786437
• Molar Refractivity: 99.7323 cm^3
• Polarizability: 39.577885 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.84962

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.44
• LOG S: -2.63
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 4