1'-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase ID: 567489
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(Cc1cc3c(cc1C)OCCO3)CC2
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)Cc1cc3OCCOc3cc1C)cccc2
• InChI: InChI=1S/C22H24N2O3/c1-15-12-19-20(27-11-10-26-19)13-16(15)14-24-8-6-22(7-9-24)17-4-2-3-5-18(17)23-21(22)25/h2-5,12-13H,6-11,14H2,1H3,(H,23,25)
• InChIKey: ROKUCOXKMQDBLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC Traditional name: 1'-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-spiro[indole-3,4'-piperidine]-2-one
• Synonyms: 1'-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]spiro[indole-3,4'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.236377
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19919533
• LogD (pH = 7.4): 1.9265769
• Log P: 3.1651814
• Molar Refractivity: 105.7965 cm^3
• Polarizability: 40.14209 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.05
• LOG S: -4.46
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 2