ethyl 4-({4-[2-(2-fluorophenyl)ethyl]-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl}amino)piperidine-1-carboxylate

• ChemBase ID: 747550
• Molecular Formular: C26H31FN4O3S
• Molecular Mass: 498.6127432
• Monoisotopic Mass: 498.21009009
• SMILES: c12c(ncn(c1=O)CCc1c(F)cccc1)sc1c2CCC(C1)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CCc2c(C1)sc1c2c(=O)n(cn1)CCc1ccccc1F
• InChI: InChI=1S/C26H31FN4O3S/c1-2-34-26(33)30-13-10-18(11-14-30)29-19-7-8-20-22(15-19)35-24-23(20)25(32)31(16-28-24)12-9-17-5-3-4-6-21(17)27/h3-6,16,18-19,29H,2,7-15H2,1H3
• InChIKey: HLLAPVDPYOQQGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({4-[2-(2-fluorophenyl)ethyl]-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-11-yl}amino)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-({4-[2-(2-fluorophenyl)ethyl]-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-11-yl}amino)piperidine-1-carboxylate
• Synonyms: ethyl 4-({3-[2-(2-fluorophenyl)ethyl]-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-7-yl}amino)-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5857763
• LogD (pH = 7.4): 1.2994753
• Log P: 3.8041654
• Molar Refractivity: 135.2186 cm^3
• Polarizability: 50.56366 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.26
• LOG S: -6.92
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5