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

• ChemBase ID: 510103
• Molecular Formular: C19H26N2O4S
• Molecular Mass: 378.48574
• Monoisotopic Mass: 378.16132832
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ccc(cc3)OCC)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: CCOc1ccc(cc1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C19H26N2O4S/c1-2-25-16-7-5-15(6-8-16)19(22)21-10-9-20(11-14-3-4-14)17-12-26(23,24)13-18(17)21/h5-8,14,17-18H,2-4,9-13H2,1H3/t17-,18+/m1/s1
• InChIKey: DMPQNFXQSKFJBU-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5525585
• LogD (pH = 7.4): 0.8719044
• Log P: 0.8779627
• Molar Refractivity: 99.0759 cm^3
• Polarizability: 39.477715 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.66
• LOG S: -3.38
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5