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

• ChemBase ID: 680170
• Molecular Formular: C20H25N3O3S
• Molecular Mass: 387.4958
• Monoisotopic Mass: 387.16166268
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c4c(cncc4)ccc3)CCN([C@@H]2C1)CCCC
• Canonical SMILES: CCCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C20H25N3O3S/c1-2-3-9-22-10-11-23(19-14-27(25,26)13-18(19)22)20(24)17-6-4-5-15-12-21-8-7-16(15)17/h4-8,12,18-19H,2-3,9-11,13-14H2,1H3/t18-,19+/m1/s1
• InChIKey: ICODVEGFFDYZGE-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.56421864
• LogD (pH = 7.4): 0.9850888
• Log P: 0.9939521
• Molar Refractivity: 104.089 cm^3
• Polarizability: 42.427628 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.04
• LOG S: -2.91
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 4