(4aR,7aS)-1-(cyclopropylmethyl)-4-[5-(hydroxymethyl)furan-2-carbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 563704
• Molecular Formular: C16H22N2O5S
• Molecular Mass: 354.42128
• Monoisotopic Mass: 354.12494281
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3oc(cc3)CO)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C16H22N2O5S/c19-8-12-3-4-15(23-12)16(20)18-6-5-17(7-11-1-2-11)13-9-24(21,22)10-14(13)18/h3-4,11,13-14,19H,1-2,5-10H2/t13-,14+/m1/s1
• InChIKey: HMEHFBNLLLZJNZ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(cyclopropylmethyl)-4-[5-(hydroxymethyl)furan-2-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(cyclopropylmethyl)-4-[5-(hydroxymethyl)furan-2-carbonyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (5-{[(4aS*,7aR*)-4-(cyclopropylmethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2-furyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.640338
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3005288
• LogD (pH = 7.4): -1.1113107
• Log P: -1.108276
• Molar Refractivity: 86.9484 cm^3
• Polarizability: 34.542377 Å^3
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.61
• LOG S: -2.57
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 4