1'-(2-hydroxyethyl)-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase ID: 543406
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(CC2)CCO
• Canonical SMILES: OCCN1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C15H20N2O2/c1-16-13-5-3-2-4-12(13)15(14(16)19)6-8-17(9-7-15)10-11-18/h2-5,18H,6-11H2,1H3
• InChIKey: VWTJWPWOAAGMCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(2-hydroxyethyl)-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC Traditional name: 1'-(2-hydroxyethyl)-1-methylspiro[indole-3,4'-piperidine]-2-one
• Synonyms: 1'-(2-hydroxyethyl)-1-methylspiro[indole-3,4'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2662683
• LogD (pH = 7.4): -0.510901
• Log P: 0.58811855
• Molar Refractivity: 74.5935 cm^3
• Polarizability: 28.780718 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.34
• LOG S: -2.24
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2