1'-(1H-imidazol-2-ylmethyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase ID: 569035
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(Cc1ncc[nH]1)CC2
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)Cc1ncc[nH]1)cccc2
• InChI: InChI=1S/C16H18N4O/c21-15-16(12-3-1-2-4-13(12)19-15)5-9-20(10-6-16)11-14-17-7-8-18-14/h1-4,7-8H,5-6,9-11H2,(H,17,18)(H,19,21)
• InChIKey: DRESZVPRHACARI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.524697
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.40118116
• LogD (pH = 7.4): 0.9073958
• Log P: 1.0933241
• Molar Refractivity: 82.0797 cm^3
• Polarizability: 30.886284 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.05
• LOG S: -2.16
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2