(4aS,7aR)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-cyclopropanecarbonyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 840512
• Molecular Formular: C19H27N3O4S
• Molecular Mass: 393.50038
• Monoisotopic Mass: 393.17222736
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3cn(cc3)C(C)(C)C)CCN2C(=O)C2CC2)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccn(c1)C(C)(C)C)C1CC1
• InChI: InChI=1S/C19H27N3O4S/c1-19(2,3)20-7-6-14(10-20)18(24)22-9-8-21(17(23)13-4-5-13)15-11-27(25,26)12-16(15)22/h6-7,10,13,15-16H,4-5,8-9,11-12H2,1-3H3/t15-,16+/m1/s1
• InChIKey: MDZKODHSJMYHKN-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-cyclopropanecarbonyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(1-tert-butylpyrrole-3-carbonyl)-4-cyclopropanecarbonyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-4-(cyclopropylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.2624587
• LogD (pH = 7.4): 0.26245916
• Log P: 0.26245916
• Molar Refractivity: 101.0536 cm^3
• Polarizability: 39.842884 Å^3
• Polar Surface Area: 79.69 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: -0.32
• LOG S: -3.1
• Polar Surface Area: 79.69 Å^2
• Rotatable Bonds: 3