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

• ChemBase ID: 577786
• Molecular Formular: C17H20ClFN2O3S
• Molecular Mass: 386.8687032
• Monoisotopic Mass: 386.08671941
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(cc(cc3)Cl)F)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C17H20ClFN2O3S/c18-12-3-4-13(14(19)7-12)17(22)21-6-5-20(8-11-1-2-11)15-9-25(23,24)10-16(15)21/h3-4,7,11,15-16H,1-2,5-6,8-10H2/t15-,16+/m1/s1
• InChIKey: JSMZXMKBCZZSFB-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1764076
• LogD (pH = 7.4): 1.4213556
• Log P: 1.4255726
• Molar Refractivity: 92.8853 cm^3
• Polarizability: 36.76724 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: 0.56
• LOG S: -2.5
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3