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

• ChemBase ID: 405913
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCc1cnccc1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1)CCc1cccnc1
• InChI: InChI=1S/C22H29N5O2/c28-20(5-4-18-3-1-10-23-13-18)26-11-2-8-22(15-26)9-6-21(29)27(16-22)12-7-19-14-24-17-25-19/h1,3,10,13-14,17H,2,4-9,11-12,15-16H2,(H,24,25)
• InChIKey: VKWIELVPRCPRDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[3-(pyridin-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[3-(pyridin-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(3-pyridin-3-ylpropanoyl)-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): -0.43769428
• LogD (pH = 7.4): 0.3899103
• Log P: 0.44323838
• Molar Refractivity: 110.178 cm^3
• Polarizability: 42.5853 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.6
• LOG S: -1.3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 6