(4aR,7aS)-1-(2-hydroxyethyl)-4-(quinoline-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 603034
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4c(nc3)cccc4)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C18H21N3O4S/c22-8-7-20-5-6-21(17-12-26(24,25)11-16(17)20)18(23)14-9-13-3-1-2-4-15(13)19-10-14/h1-4,9-10,16-17,22H,5-8,11-12H2/t16-,17+/m1/s1
• InChIKey: MZJCDMJEZOMQHS-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(2-hydroxyethyl)-4-(quinoline-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(2-hydroxyethyl)-4-(quinoline-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 2-[(4aR*,7aS*)-6,6-dioxido-4-(quinolin-3-ylcarbonyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592457
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6858218
• LogD (pH = 7.4): -0.6348869
• Log P: -0.6341986
• Molar Refractivity: 96.1357 cm^3
• Polarizability: 39.383934 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: 0.0
• LOG S: -3.25
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3