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

• ChemBase ID: 788176
• Molecular Formular: C17H19N3O4S
• Molecular Mass: 361.41546
• Monoisotopic Mass: 361.1096271
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cocc3)CCN([C@@H]2C1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1)c1cocc1
• InChI: InChI=1S/C17H19N3O4S/c21-17(13-4-8-24-10-13)20-7-6-19(9-14-3-1-2-5-18-14)15-11-25(22,23)12-16(15)20/h1-5,8,10,15-16H,6-7,9,11-12H2/t15-,16+/m1/s1
• InChIKey: ADJCFLAWBCZSGI-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.39496085
• LogD (pH = 7.4): -0.37351397
• Log P: -0.37323314
• Molar Refractivity: 90.369 cm^3
• Polarizability: 35.927574 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.38
• LOG S: -1.52
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3