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

• ChemBase ID: 324999
• Molecular Formular: C19H22N2O4S
• Molecular Mass: 374.45398
• Monoisotopic Mass: 374.13002819
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(occ3)C)CCN([C@@H]2C1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccoc1C)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C19H22N2O4S/c1-14-16(7-10-25-14)19(22)21-9-8-20(11-15-5-3-2-4-6-15)17-12-26(23,24)13-18(17)21/h2-7,10,17-18H,8-9,11-13H2,1H3/t17-,18+/m1/s1
• InChIKey: KFZOKQHKFPDCNF-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.88348097
• LogD (pH = 7.4): 0.96143854
• Log P: 0.9625287
• Molar Refractivity: 98.1978 cm^3
• Polarizability: 38.553627 Å^3
• Polar Surface Area: 70.83 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: 1.58
• LOG S: -3.28
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 3