(4aR,7aS)-1-(3-methylbutanoyl)-4-(3-phenylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 514826
• Molecular Formular: C20H30N2O3S
• Molecular Mass: 378.5288
• Monoisotopic Mass: 378.19771383
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC(C)C)CCN([C@H]2C1)CCCc1ccccc1
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCCc1ccccc1)C
• InChI: InChI=1S/C20H30N2O3S/c1-16(2)13-20(23)22-12-11-21(18-14-26(24,25)15-19(18)22)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,16,18-19H,6,9-15H2,1-2H3/t18-,19+/m0/s1
• InChIKey: QJWRLRYOJYWLBP-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.554642
• LogD (pH = 7.4): 1.9263382
• Log P: 1.933901
• Molar Refractivity: 102.9967 cm^3
• Polarizability: 41.48626 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.89
• LOG S: -4.43
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 6