(4aR,7aS)-1-(cyclopropylmethyl)-4-{[3-(2-hydroxyethoxy)phenyl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 594848
• Molecular Formular: C19H28N2O4S
• Molecular Mass: 380.50162
• Monoisotopic Mass: 380.17697839
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(OCCO)ccc3)CCN2CC2CC2)C1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C19H28N2O4S/c22-8-9-25-17-3-1-2-16(10-17)12-21-7-6-20(11-15-4-5-15)18-13-26(23,24)14-19(18)21/h1-3,10,15,18-19,22H,4-9,11-14H2/t18-,19+/m1/s1
• InChIKey: BZPMILNEACNJHZ-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(cyclopropylmethyl)-4-{[3-(2-hydroxyethoxy)phenyl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(cyclopropylmethyl)-4-{[3-(2-hydroxyethoxy)phenyl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 2-(3-{[(4aS*,7aR*)-4-(cyclopropylmethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}phenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7825598
• LogD (pH = 7.4): 0.38949704
• Log P: 0.47445711
• Molar Refractivity: 100.2905 cm^3
• Polarizability: 40.614162 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.19
• LOG S: -1.13
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 7