3-{[(4aS,7aR)-4-(2-hydroxyethyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]methyl}benzonitrile

• ChemBase ID: 478868
• Molecular Formular: C16H21N3O3S
• Molecular Mass: 335.42124
• Monoisotopic Mass: 335.13036255
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(C#N)ccc1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1)C#N
• InChI: InChI=1S/C16H21N3O3S/c17-9-13-2-1-3-14(8-13)10-19-5-4-18(6-7-20)15-11-23(21,22)12-16(15)19/h1-3,8,15-16,20H,4-7,10-12H2/t15-,16+/m1/s1
• InChIKey: UGPBGDGJFQOGOJ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4aS,7aR)-4-(2-hydroxyethyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}benzonitrile
• IUPAC Traditional name: 3-{[(4aS,7aR)-4-(2-hydroxyethyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}benzonitrile
• Synonyms: 3-{[(4aS*,7aR*)-4-(2-hydroxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592457
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.874058
• LogD (pH = 7.4): -0.30749986
• Log P: -0.2923527
• Molar Refractivity: 87.6069 cm^3
• Polarizability: 35.134953 Å^3
• Polar Surface Area: 84.64 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: -0.48
• LOG S: -0.49
• Polar Surface Area: 84.64 Å^2
• Rotatable Bonds: 4