(4aR,7aS)-1-(cyclopropylmethyl)-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 465782
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3onc(c3)C)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)Cc1onc(c1)C
• InChI: InChI=1S/C16H23N3O4S/c1-11-6-13(23-17-11)7-16(20)19-5-4-18(8-12-2-3-12)14-9-24(21,22)10-15(14)19/h6,12,14-15H,2-5,7-10H2,1H3/t14-,15+/m1/s1
• InChIKey: VXUKNFRYBRMLQS-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(cyclopropylmethyl)-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(cyclopropylmethyl)-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(3-methyl-5-isoxazolyl)acetyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2577473
• LogD (pH = 7.4): -0.9313423
• Log P: -0.92509186
• Molar Refractivity: 87.8265 cm^3
• Polarizability: 34.990314 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.09
• LOG S: -3.01
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4