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

• ChemBase ID: 848603
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C3CCN(Cc4occc4)CC3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C18H27N3O4S/c1-19-8-9-21(17-13-26(23,24)12-16(17)19)18(22)14-4-6-20(7-5-14)11-15-3-2-10-25-15/h2-3,10,14,16-17H,4-9,11-13H2,1H3/t16-,17+/m1/s1
• InChIKey: VMVDRNCSSBEEPV-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.1381025
• LogD (pH = 7.4): -0.7910416
• Log P: -0.6845801
• Molar Refractivity: 97.9814 cm^3
• Polarizability: 39.27051 Å^3
• Polar Surface Area: 74.07 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: 0.16
• LOG S: -3.43
• Polar Surface Area: 74.07 Å^2
• Rotatable Bonds: 3