(4aS,7aR)-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-propanoyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 550595
• Molecular Formular: C15H21ClN4O4S
• Molecular Mass: 388.86964
• Monoisotopic Mass: 388.09720385
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)CC)CCN2C(=O)CCn2ncc(c2)Cl)C1
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCn1ncc(c1)Cl
• InChI: InChI=1S/C15H21ClN4O4S/c1-2-14(21)19-5-6-20(13-10-25(23,24)9-12(13)19)15(22)3-4-18-8-11(16)7-17-18/h7-8,12-13H,2-6,9-10H2,1H3/t12-,13+/m1/s1
• InChIKey: QHKVHZZYPBQJPD-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-propionyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0850182
• LogD (pH = 7.4): -1.0850034
• Log P: -1.0850031
• Molar Refractivity: 102.0562 cm^3
• Polarizability: 36.467453 Å^3
• Polar Surface Area: 92.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.12
• LOG S: -3.45
• Polar Surface Area: 92.58 Å^2
• Rotatable Bonds: 4