(4aS,7aR)-1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 702544
• Molecular Formular: C18H23N5O3S
• Molecular Mass: 389.47192
• Monoisotopic Mass: 389.15216062
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cn3nc(cc3)C)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1)Cn1ccc(n1)C
• InChI: InChI=1S/C18H23N5O3S/c1-14-4-6-22(20-14)11-18(24)23-8-7-21(10-15-3-2-5-19-9-15)16-12-27(25,26)13-17(16)23/h2-6,9,16-17H,7-8,10-13H2,1H3/t16-,17+/m1/s1
• InChIKey: SKSBHCFSPGAVHT-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.2585932
• LogD (pH = 7.4): -1.2158912
• Log P: -1.2153199
• Molar Refractivity: 110.7011 cm^3
• Polarizability: 39.664852 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.36
• LOG S: -1.74
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 4