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

• ChemBase ID: 567825
• Molecular Formular: C19H26N2O5S
• Molecular Mass: 394.48514
• Monoisotopic Mass: 394.15624294
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(c(cc3)OC)OC)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C19H26N2O5S/c1-25-17-6-5-14(9-18(17)26-2)19(22)21-8-7-20(10-13-3-4-13)15-11-27(23,24)12-16(15)21/h5-6,9,13,15-16H,3-4,7-8,10-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: JYRRZNKNJYRKNE-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.05087501
• LogD (pH = 7.4): 0.35775664
• Log P: 0.36348352
• Molar Refractivity: 100.7905 cm^3
• Polarizability: 40.185825 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.6
• LOG S: -3.44
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5