2-[2-(1H-imidazol-4-yl)ethyl]-8-(3-methylpyridin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 544051
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: N1(c2c(cncc2)C)CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)c1ccncc1C
• InChI: InChI=1S/C20H27N5O/c1-16-11-21-8-4-18(16)24-9-2-6-20(13-24)7-3-19(26)25(14-20)10-5-17-12-22-15-23-17/h4,8,11-12,15H,2-3,5-7,9-10,13-14H2,1H3,(H,22,23)
• InChIKey: RWFJKQQSSOCNGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(3-methylpyridin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(3-methylpyridin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(3-methyl-4-pyridinyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101868
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4315217
• LogD (pH = 7.4): 0.36486977
• Log P: 1.3419771
• Molar Refractivity: 102.1236 cm^3
• Polarizability: 38.74666 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.42
• LOG S: -2.99
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4