(4aR,7aS)-1-(2-methylpropyl)-4-(quinoline-5-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 600223
• Molecular Formular: C20H25N3O3S
• Molecular Mass: 387.4958
• Monoisotopic Mass: 387.16166268
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c4c(nccc4)ccc3)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc2c1cccn2)C
• InChI: InChI=1S/C20H25N3O3S/c1-14(2)11-22-9-10-23(19-13-27(25,26)12-18(19)22)20(24)16-5-3-7-17-15(16)6-4-8-21-17/h3-8,14,18-19H,9-13H2,1-2H3/t18-,19+/m1/s1
• InChIKey: RZQVBMDYJCYQLR-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(2-methylpropyl)-4-(quinoline-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(2-methylpropyl)-4-(quinoline-5-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 5-{[(4aS*,7aR*)-4-isobutyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8084812
• LogD (pH = 7.4): 1.2888792
• Log P: 1.3002065
• Molar Refractivity: 103.5876 cm^3
• Polarizability: 42.433403 Å^3
• Polar Surface Area: 70.58 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: 0.98
• LOG S: -2.86
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3