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

• ChemBase ID: 821946
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1nc[nH]c1)CCC2)CCc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCCN(C2)Cc1c[nH]cn1
• InChI: InChI=1S/C20H27N5O/c26-19-5-8-20(15-25(19)11-6-17-4-1-2-9-22-17)7-3-10-24(14-20)13-18-12-21-16-23-18/h1-2,4,9,12,16H,3,5-8,10-11,13-15H2,(H,21,23)
• InChIKey: OPLDVEIMTOKZGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908643
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2302583
• LogD (pH = 7.4): 0.33380768
• Log P: 0.74338055
• Molar Refractivity: 100.6743 cm^3
• Polarizability: 39.210285 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.4
• LOG S: -0.82
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5