(2S)-4-methyl-2-{[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}pentanamide

• ChemBase ID: 483199
• Molecular Formular: C25H32N4O2S
• Molecular Mass: 452.61218
• Monoisotopic Mass: 452.22459728
• SMILES: c12c(ncn(c2=O)CCCc2ccccc2)sc2c1CCC(C2)N[C@H](C(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC1CCc2c(C1)sc1c2c(=O)n(cn1)CCCc1ccccc1)C
• InChI: InChI=1S/C25H32N4O2S/c1-16(2)13-20(23(26)30)28-18-10-11-19-21(14-18)32-24-22(19)25(31)29(15-27-24)12-6-9-17-7-4-3-5-8-17/h3-5,7-8,15-16,18,20,28H,6,9-14H2,1-2H3,(H2,26,30)/t18?,20-/m0/s1
• InChIKey: LDRSMJHWZWYCSF-IJHRGXPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-{[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}pentanamide
• IUPAC Traditional name: (2S)-4-methyl-2-{[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}pentanamide
• Synonyms: N~2~-[4-oxo-3-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-7-yl]-L-leucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.460611
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4183856
• LogD (pH = 7.4): 2.994445
• Log P: 4.3701477
• Molar Refractivity: 129.583 cm^3
• Polarizability: 49.038277 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.41
• LOG S: -4.08
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 8