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

• ChemBase ID: 722998
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: C12(C(=O)Nc3c1cccc3)CN(Cc1cc3c(OCCO3)cc1)CCC2
• Canonical SMILES: O=C1Nc2c(C31CCCN(C3)Cc1ccc3c(c1)OCCO3)cccc2
• InChI: InChI=1S/C21H22N2O3/c24-20-21(16-4-1-2-5-17(16)22-20)8-3-9-23(14-21)13-15-6-7-18-19(12-15)26-11-10-25-18/h1-2,4-7,12H,3,8-11,13-14H2,(H,22,24)
• InChIKey: VANFIIOTTIHGQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.17985
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32418084
• LogD (pH = 7.4): 2.090123
• Log P: 2.8076675
• Molar Refractivity: 100.6013 cm^3
• Polarizability: 38.37763 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: 3.1
• LOG S: -4.4
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 2