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

• ChemBase ID: 420933
• Molecular Formular: C18H23ClN2O3S
• Molecular Mass: 382.90482
• Monoisotopic Mass: 382.11179129
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(c(cc3)C)Cl)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C18H23ClN2O3S/c1-12-2-5-14(8-15(12)19)18(22)21-7-6-20(9-13-3-4-13)16-10-25(23,24)11-17(16)21/h2,5,8,13,16-17H,3-4,6-7,9-11H2,1H3/t16-,17+/m1/s1
• InChIKey: KQEZNCMUVVPOCG-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4830223
• LogD (pH = 7.4): 1.7905483
• Log P: 1.7962921
• Molar Refractivity: 97.7101 cm^3
• Polarizability: 38.77045 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: 1.86
• LOG S: -3.58
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3