1-[(4aS,7aR)-6,6-dioxo-4-(pyridin-2-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase ID: 369396
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: C1(C(=O)N2[C@@H]3[C@H](N(CC2)Cc2ncccc2)CS(=O)(=O)C3)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1
• InChI: InChI=1S/C17H22N4O4S/c18-15(22)17(4-5-17)16(23)21-8-7-20(9-12-3-1-2-6-19-12)13-10-26(24,25)11-14(13)21/h1-3,6,13-14H,4-5,7-11H2,(H2,18,22)/t13-,14+/m1/s1
• InChIKey: ATOKCDMYPLRFBF-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aS,7aR)-6,6-dioxo-4-(pyridin-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-[(4aS,7aR)-6,6-dioxo-4-(pyridin-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]cyclopropane-1-carboxamide
• Synonyms: 1-{[(4aS*,7aR*)-6,6-dioxido-4-(2-pyridinylmethyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.31895
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6714656
• LogD (pH = 7.4): -1.6474085
• Log P: -1.6470926
• Molar Refractivity: 92.6247 cm^3
• Polarizability: 37.54649 Å^3
• Polar Surface Area: 113.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -2.38
• LOG S: 0.06
• Polar Surface Area: 113.67 Å^2
• Rotatable Bonds: 4