3-phenyl-8-{thieno[3,2-d]pyrimidin-4-yl}-1,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 606705
• Molecular Formular: C20H20N4OS
• Molecular Mass: 364.464
• Monoisotopic Mass: 364.13578228
• SMILES: c1(c2sccc2ncn1)N1CCC2(NC(=O)C(C2)c2ccccc2)CC1
• Canonical SMILES: O=C1NC2(CC1c1ccccc1)CCN(CC2)c1ncnc2c1scc2
• InChI: InChI=1S/C20H20N4OS/c25-19-15(14-4-2-1-3-5-14)12-20(23-19)7-9-24(10-8-20)18-17-16(6-11-26-17)21-13-22-18/h1-6,11,13,15H,7-10,12H2,(H,23,25)
• InChIKey: PIQSPODLFFXOAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-8-{thieno[3,2-d]pyrimidin-4-yl}-1,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-phenyl-8-{thieno[3,2-d]pyrimidin-4-yl}-1,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-phenyl-8-thieno[3,2-d]pyrimidin-4-yl-1,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.907146
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8642507
• LogD (pH = 7.4): 2.8716035
• Log P: 2.8716984
• Molar Refractivity: 102.7125 cm^3
• Polarizability: 39.92566 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.66
• LOG S: -4.13
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2