(4aS,7aR)-1-(3,5-dimethylbenzoyl)-4-(pyridin-4-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 639459
• Molecular Formular: C21H25N3O3S
• Molecular Mass: 399.5065
• Monoisotopic Mass: 399.16166268
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(cc(c3)C)C)CCN([C@@H]2C1)Cc1ccncc1
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1
• InChI: InChI=1S/C21H25N3O3S/c1-15-9-16(2)11-18(10-15)21(25)24-8-7-23(12-17-3-5-22-6-4-17)19-13-28(26,27)14-20(19)24/h3-6,9-11,19-20H,7-8,12-14H2,1-2H3/t19-,20+/m1/s1
• InChIKey: MCWLCOWDWCPHQS-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(3,5-dimethylbenzoyl)-4-(pyridin-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(3,5-dimethylbenzoyl)-4-(pyridin-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(3,5-dimethylbenzoyl)-4-(4-pyridinylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.369634
• LogD (pH = 7.4): 1.4310514
• Log P: 1.4318923
• Molar Refractivity: 108.4602 cm^3
• Polarizability: 42.52252 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.74
• LOG S: -1.44
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3