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

• ChemBase ID: 767575
• Molecular Formular: C17H24N2O3S2
• Molecular Mass: 368.51406
• Monoisotopic Mass: 368.12283464
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(sc3)CC)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: CCc1scc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C17H24N2O3S2/c1-2-14-7-13(9-23-14)17(20)19-6-5-18(8-12-3-4-12)15-10-24(21,22)11-16(15)19/h7,9,12,15-16H,2-6,8,10-11H2,1H3/t15-,16+/m1/s1
• InChIKey: KRTRJDYGSYLYDE-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2750268
• LogD (pH = 7.4): 1.5448992
• Log P: 1.5496975
• Molar Refractivity: 94.5502 cm^3
• Polarizability: 37.413826 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.71
• LOG S: -3.35
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4