(4aS,7aR)-1-(3-phenylpropanoyl)-4-(pyridin-2-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 779715
• Molecular Formular: C21H25N3O3S
• Molecular Mass: 399.5065
• Monoisotopic Mass: 399.16166268
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3ccccc3)CCN([C@@H]2C1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C21H25N3O3S/c25-21(10-9-17-6-2-1-3-7-17)24-13-12-23(14-18-8-4-5-11-22-18)19-15-28(26,27)16-20(19)24/h1-8,11,19-20H,9-10,12-16H2/t19-,20+/m1/s1
• InChIKey: NCIUTBYWMSCAHI-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8860395
• LogD (pH = 7.4): 0.9109282
• Log P: 0.9112554
• Molar Refractivity: 106.508 cm^3
• Polarizability: 42.891403 Å^3
• Polar Surface Area: 70.58 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: 1.31
• LOG S: -1.93
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 5