1-methyl-1'-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase ID: 690226
• Molecular Formular: C20H19N3O2S
• Molecular Mass: 365.44876
• Monoisotopic Mass: 365.11979786
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)c1[nH]c3c(c1)scc3)CCC2
• Canonical SMILES: O=C1N(C)c2c(C31CCCN(C3)C(=O)c1cc3c([nH]1)ccs3)cccc2
• InChI: InChI=1S/C20H19N3O2S/c1-22-16-6-3-2-5-13(16)20(19(22)25)8-4-9-23(12-20)18(24)15-11-17-14(21-15)7-10-26-17/h2-3,5-7,10-11,21H,4,8-9,12H2,1H3
• InChIKey: NFPHHYDFNOQXPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1'-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC Traditional name: 1-methyl-1'-{4H-thieno[3,2-b]pyrrole-5-carbonyl}spiro[indole-3,3'-piperidine]-2-one
• Synonyms: 1-methyl-1'-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)spiro[indole-3,3'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.811731
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4204893
• LogD (pH = 7.4): 2.4190345
• Log P: 2.420508
• Molar Refractivity: 100.9428 cm^3
• Polarizability: 39.234203 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.73
• LOG S: -4.2
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1