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

• ChemBase ID: 697765
• Molecular Formular: C15H21N3O3S
• Molecular Mass: 323.41054
• Monoisotopic Mass: 323.13036255
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cnccc3)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccnc1
• InChI: InChI=1S/C15H21N3O3S/c1-2-6-17-7-8-18(14-11-22(20,21)10-13(14)17)15(19)12-4-3-5-16-9-12/h3-5,9,13-14H,2,6-8,10-11H2,1H3/t13-,14+/m1/s1
• InChIKey: SCMZXVNLHTZXNR-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6498046
• LogD (pH = 7.4): -0.44345337
• Log P: -0.4400933
• Molar Refractivity: 83.0378 cm^3
• Polarizability: 33.12078 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.4
• LOG S: -2.53
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3