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

• ChemBase ID: 575523
• Molecular Formular: C16H29N3O4S
• Molecular Mass: 359.48416
• Monoisotopic Mass: 359.18787742
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2CC(=O)N1CCCCCC1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CC(=O)N1CCCCCC1
• InChI: InChI=1S/C16H29N3O4S/c20-10-9-17-7-8-19(15-13-24(22,23)12-14(15)17)11-16(21)18-5-3-1-2-4-6-18/h14-15,20H,1-13H2/t14-,15+/m1/s1
• InChIKey: VBHGDSVBWNOARM-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 2-[(4aR*,7aS*)-4-(2-azepan-1-yl-2-oxoethyl)-6,6-dioxidohexahydrothieno[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): -1.752148
• LogD (pH = 7.4): -1.4648205
• Log P: -1.4595944
• Molar Refractivity: 91.7159 cm^3
• Polarizability: 37.123188 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.25
• LOG S: -3.35
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 4