(4aS,7aR)-1-(4-hydroxybenzoyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 745174
• Molecular Formular: C19H21N3O4S
• Molecular Mass: 387.45274
• Monoisotopic Mass: 387.12527717
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ccc(cc3)O)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C19H21N3O4S/c23-16-5-3-15(4-6-16)19(24)22-9-8-21(11-14-2-1-7-20-10-14)17-12-27(25,26)13-18(17)22/h1-7,10,17-18,23H,8-9,11-13H2/t17-,18+/m1/s1
• InChIKey: VIHFTPNUPHVAQQ-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(4-hydroxybenzoyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(4-hydroxybenzoyl)-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 4-{[(4aS*,7aR*)-6,6-dioxido-4-(3-pyridinylmethyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.456255
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.061903153
• LogD (pH = 7.4): 0.06464259
• Log P: 0.101484135
• Molar Refractivity: 100.3587 cm^3
• Polarizability: 39.6269 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.54
• LOG S: -0.99
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3