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

• ChemBase ID: 616088
• Molecular Formular: C19H26N2O3S
• Molecular Mass: 362.48634
• Monoisotopic Mass: 362.1664137
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(cc(cc3)C)C)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C19H26N2O3S/c1-13-3-6-16(14(2)9-13)19(22)21-8-7-20(10-15-4-5-15)17-11-25(23,24)12-18(17)21/h3,6,9,15,17-18H,4-5,7-8,10-12H2,1-2H3/t17-,18+/m1/s1
• InChIKey: FYOTUZDQRCKCCB-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3631274
• LogD (pH = 7.4): 1.6991513
• Log P: 1.7056688
• Molar Refractivity: 97.9465 cm^3
• Polarizability: 38.630833 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.53
• LOG S: -3.15
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3