(4aR,7aS)-1-(cyclopropylmethyl)-4-(5-methylpyridine-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 714910
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(cnc3)C)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: Cc1cncc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C17H23N3O3S/c1-12-6-14(8-18-7-12)17(21)20-5-4-19(9-13-2-3-13)15-10-24(22,23)11-16(15)20/h6-8,13,15-16H,2-5,9-11H2,1H3/t15-,16+/m1/s1
• InChIKey: OEDURQWSGCTHIH-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(cyclopropylmethyl)-4-(5-methylpyridine-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(cyclopropylmethyl)-4-(5-methylpyridine-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(5-methyl-3-pyridinyl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.31979886
• LogD (pH = 7.4): -0.030597527
• Log P: -0.025424998
• Molar Refractivity: 90.7484 cm^3
• Polarizability: 35.996166 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: -0.1
• LOG S: -2.97
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3