1-[(4aS,7aR)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase ID: 728235
• Molecular Formular: C16H23N5O4S
• Molecular Mass: 381.44992
• Monoisotopic Mass: 381.14707524
• SMILES: C1(C(=O)N2[C@@H]3[C@H](N(Cc4c(nc[nH]4)C)CC2)CS(=O)(=O)C3)(CC1)C(=O)N
• Canonical SMILES: Cc1nc[nH]c1CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C16H23N5O4S/c1-10-11(19-9-18-10)6-20-4-5-21(13-8-26(24,25)7-12(13)20)15(23)16(2-3-16)14(17)22/h9,12-13H,2-8H2,1H3,(H2,17,22)(H,18,19)/t12-,13+/m1/s1
• InChIKey: KDCUKRNIZVNZND-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aS,7aR)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-[(4aS,7aR)-4-[(5-methyl-3H-imidazol-4-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]cyclopropane-1-carboxamide
• Synonyms: 1-{[(4aS*,7aR*)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.035025
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.3414109
• LogD (pH = 7.4): -2.6230164
• Log P: -2.5779908
• Molar Refractivity: 92.7276 cm^3
• Polarizability: 37.072983 Å^3
• Polar Surface Area: 129.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.8
• LOG S: -0.9
• Polar Surface Area: 129.46 Å^2
• Rotatable Bonds: 4