2-[(4aS,7aR)-6,6-dioxo-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide

• ChemBase ID: 464768
• Molecular Formular: C17H21N5O4S
• Molecular Mass: 391.44474
• Monoisotopic Mass: 391.13142518
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)CC(=O)NCc1occc1
• Canonical SMILES: O=C(CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)NCc1ccco1
• InChI: InChI=1S/C17H21N5O4S/c23-16(20-9-13-3-1-8-26-13)10-21-6-7-22(17-18-4-2-5-19-17)15-12-27(24,25)11-14(15)21/h1-5,8,14-15H,6-7,9-12H2,(H,20,23)/t14-,15+/m0/s1
• InChIKey: YJIPVXQUZYIHEQ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aS,7aR)-6,6-dioxo-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-[(4aS,7aR)-6,6-dioxo-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide
• Synonyms: 2-[(4aS*,7aR*)-6,6-dioxido-4-pyrimidin-2-ylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-(2-furylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.592585
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.8595705
• LogD (pH = 7.4): -0.8570227
• Log P: -0.8569876
• Molar Refractivity: 97.8962 cm^3
• Polarizability: 38.27238 Å^3
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.94
• LOG S: -2.86
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 5