(4aR,7aS)-1-cyclopropanecarbonyl-4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 401577
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3cc(n[nH]3)C3CC3)CCN2C(=O)C2CC2)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]nc(c1)C1CC1)C1CC1
• InChI: InChI=1S/C17H22N4O4S/c22-16(11-3-4-11)20-5-6-21(15-9-26(24,25)8-14(15)20)17(23)13-7-12(18-19-13)10-1-2-10/h7,10-11,14-15H,1-6,8-9H2,(H,18,19)/t14-,15+/m1/s1
• InChIKey: HGXVGWRYCPWCLH-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-cyclopropanecarbonyl-4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-cyclopropanecarbonyl-4-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.679812
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9598262
• LogD (pH = 7.4): -0.9619288
• Log P: -0.95970917
• Molar Refractivity: 93.1481 cm^3
• Polarizability: 36.45488 Å^3
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.59
• LOG S: -1.91
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 3