ethyl 4-{[3-oxo-4-(3-phenylpropyl)-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: 863091
• Molecular Formular: C27H34N4O3S
• Molecular Mass: 494.64886
• Monoisotopic Mass: 494.23516197
• SMILES: c12c(ncn(c2=O)CCCc2ccccc2)sc2c1CCC(C2)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CCc2c(C1)sc1c2c(=O)n(cn1)CCCc1ccccc1
• InChI: InChI=1S/C27H34N4O3S/c1-2-34-27(33)30-15-12-20(13-16-30)29-21-10-11-22-23(17-21)35-25-24(22)26(32)31(18-28-25)14-6-9-19-7-4-3-5-8-19/h3-5,7-8,18,20-21,29H,2,6,9-17H2,1H3
• InChIKey: IAFBLZFUYDIKLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[3-oxo-4-(3-phenylpropyl)-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-{[3-oxo-4-(3-phenylpropyl)-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-{[4-oxo-3-(3-phenylpropyl)-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): 0.8875968
• LogD (pH = 7.4): 1.6013051
• Log P: 4.106032
• Molar Refractivity: 139.6032 cm^3
• Polarizability: 52.69681 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.49
• LOG S: -7.17
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6