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

• ChemBase ID: 831273
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: N1(C(=O)CCC2(C1)CN(c1ncccc1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)c1ccccn1
• InChI: InChI=1S/C19H25N5O/c25-18-5-8-19(14-24(18)11-6-16-12-20-15-22-16)7-3-10-23(13-19)17-4-1-2-9-21-17/h1-2,4,9,12,15H,3,5-8,10-11,13-14H2,(H,20,22)
• InChIKey: NAXMUYVYKSRSBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2468508
• LogD (pH = 7.4): 1.3271656
• Log P: 1.4230133
• Molar Refractivity: 97.3959 cm^3
• Polarizability: 36.986904 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: 1.03
• LOG S: -2.56
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4