butyl (4aS,7aR)-6,6-dioxo-4-(pyridin-2-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxylate

• ChemBase ID: 487111
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)OCCCC)CCN([C@@H]2C1)Cc1ncccc1
• Canonical SMILES: CCCCOC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1
• InChI: InChI=1S/C17H25N3O4S/c1-2-3-10-24-17(21)20-9-8-19(11-14-6-4-5-7-18-14)15-12-25(22,23)13-16(15)20/h4-7,15-16H,2-3,8-13H2,1H3/t15-,16+/m1/s1
• InChIKey: XJVVJNVXLLQEHM-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl (4aS,7aR)-6,6-dioxo-4-(pyridin-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• IUPAC Traditional name: butyl (4aS,7aR)-6,6-dioxo-4-(pyridin-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• Synonyms: butyl (4aS*,7aR*)-4-(2-pyridinylmethyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxylate 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.55222386
• LogD (pH = 7.4): 0.5752352
• Log P: 0.5755371
• Molar Refractivity: 92.6823 cm^3
• Polarizability: 37.717327 Å^3
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.78
• LOG S: -0.24
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 6