(4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-(3-phenoxypropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 597861
• Molecular Formular: C20H30N2O3S
• Molecular Mass: 378.5288
• Monoisotopic Mass: 378.19771383
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2CCCOc1ccccc1
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCCOc1ccccc1)C
• InChI: InChI=1S/C20H30N2O3S/c1-17(2)9-11-22-13-12-21(19-15-26(23,24)16-20(19)22)10-6-14-25-18-7-4-3-5-8-18/h3-5,7-9,19-20H,6,10-16H2,1-2H3/t19-,20+/m0/s1
• InChIKey: DRVCIVJEQWGIIY-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-(3-phenoxypropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-(3-phenoxypropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(3-methylbut-2-en-1-yl)-4-(3-phenoxypropyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8848402
• LogD (pH = 7.4): 1.8359717
• Log P: 1.8824354
• Molar Refractivity: 105.5162 cm^3
• Polarizability: 42.31419 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.91
• LOG S: -3.44
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7