(4aR,7aS)-1-(pyridin-2-ylmethyl)-4-(pyrrolidine-1-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 464722
• Molecular Formular: C17H24N4O3S
• Molecular Mass: 364.46246
• Monoisotopic Mass: 364.15691165
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)N3CCCC3)CCN([C@@H]2C1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1)N1CCCC1
• InChI: InChI=1S/C17H24N4O3S/c22-17(19-7-3-4-8-19)21-10-9-20(11-14-5-1-2-6-18-14)15-12-25(23,24)13-16(15)21/h1-2,5-6,15-16H,3-4,7-13H2/t15-,16+/m1/s1
• InChIKey: FZVKXKBIRLABEN-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(pyridin-2-ylmethyl)-4-(pyrrolidine-1-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(pyridin-2-ylmethyl)-4-(pyrrolidine-1-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(2-pyridinylmethyl)-4-(1-pyrrolidinylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8721774
• LogD (pH = 7.4): -0.84836173
• Log P: -0.84804904
• Molar Refractivity: 93.1962 cm^3
• Polarizability: 37.428455 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.01
• LOG S: -1.86
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 2