1'-(isoquinoline-1-carbonyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase ID: 672483
• Molecular Formular: C22H19N3O2
• Molecular Mass: 357.40516
• Monoisotopic Mass: 357.14772686
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)c1c3c(ccn1)cccc3)CCC2
• Canonical SMILES: O=C(c1nccc2c1cccc2)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C22H19N3O2/c26-20(19-16-7-2-1-6-15(16)10-12-23-19)25-13-5-11-22(14-25)17-8-3-4-9-18(17)24-21(22)27/h1-4,6-10,12H,5,11,13-14H2,(H,24,27)
• InChIKey: ZCVVBILHODQIAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(isoquinoline-1-carbonyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC Traditional name: 1'-(isoquinoline-1-carbonyl)-1H-spiro[indole-3,3'-piperidine]-2-one
• Synonyms: 1'-(isoquinolin-1-ylcarbonyl)spiro[indole-3,3'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.179126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8087468
• LogD (pH = 7.4): 2.8087842
• Log P: 2.8087854
• Molar Refractivity: 103.8943 cm^3
• Polarizability: 40.165237 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.48
• LOG S: -3.92
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 1