(4aS,7aR)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-(2-methylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 562540
• Molecular Formular: C20H28FN3O2S
• Molecular Mass: 393.5186232
• Monoisotopic Mass: 393.18862637
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3n(c4c(c3)cc(cc4)F)C)CCN2CC(C)C)C1
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc2c(n1C)ccc(c2)F)C
• InChI: InChI=1S/C20H28FN3O2S/c1-14(2)10-23-6-7-24(20-13-27(25,26)12-19(20)23)11-17-9-15-8-16(21)4-5-18(15)22(17)3/h4-5,8-9,14,19-20H,6-7,10-13H2,1-3H3/t19-,20+/m1/s1
• InChIKey: HPNGBEQCQYQJES-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[(5-fluoro-1-methylindol-2-yl)methyl]-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-isobutyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.80377877
• LogD (pH = 7.4): 2.0629814
• Log P: 2.1710975
• Molar Refractivity: 105.4143 cm^3
• Polarizability: 42.96283 Å^3
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.22
• LOG S: -2.96
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 4