1'-(1H-indol-2-ylmethyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase ID: 693223
• Molecular Formular: C21H21N3O
• Molecular Mass: 331.41094
• Monoisotopic Mass: 331.16846231
• SMILES: C12(C(=O)Nc3c1cccc3)CN(Cc1[nH]c3c(c1)cccc3)CCC2
• Canonical SMILES: O=C1Nc2c(C31CCCN(C3)Cc1cc3c([nH]1)cccc3)cccc2
• InChI: InChI=1S/C21H21N3O/c25-20-21(17-7-2-4-9-19(17)23-20)10-5-11-24(14-21)13-16-12-15-6-1-3-8-18(15)22-16/h1-4,6-9,12,22H,5,10-11,13-14H2,(H,23,25)
• InChIKey: BQQGUHPTBSTXHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(1H-indol-2-ylmethyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC Traditional name: 1'-(1H-indol-2-ylmethyl)-1H-spiro[indole-3,3'-piperidine]-2-one
• Synonyms: 1'-(1H-indol-2-ylmethyl)spiro[indole-3,3'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.178414
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0712572
• LogD (pH = 7.4): 2.7934232
• Log P: 3.3132982
• Molar Refractivity: 100.6079 cm^3
• Polarizability: 39.32855 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.36
• LOG S: -4.49
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 2