(4aS,7aR)-1-(5-chloropyridine-2-carbonyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 591524
• Molecular Formular: C17H22ClN3O3S
• Molecular Mass: 383.89288
• Monoisotopic Mass: 383.10704026
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncc(cc3)Cl)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cn1)Cl)C
• InChI: InChI=1S/C17H22ClN3O3S/c1-12(2)5-6-20-7-8-21(16-11-25(23,24)10-15(16)20)17(22)14-4-3-13(18)9-19-14/h3-5,9,15-16H,6-8,10-11H2,1-2H3/t15-,16+/m1/s1
• InChIKey: DZWAPHIABNMEJV-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(5-chloropyridine-2-carbonyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(5-chloropyridine-2-carbonyl)-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[(5-chloro-2-pyridinyl)carbonyl]-4-(3-methyl-2-buten-1-yl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9639694
• LogD (pH = 7.4): 1.0307953
• Log P: 1.0317174
• Molar Refractivity: 97.3162 cm^3
• Polarizability: 38.474716 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: 1.75
• LOG S: -3.49
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3