9-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 345111
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: n1(c(c(nc1)C)C)CC(=O)N1CCC2(CN(C(=O)CC2)Cc2ccncc2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)Cn1cnc(c1C)C
• InChI: InChI=1S/C22H29N5O2/c1-17-18(2)27(16-24-17)14-21(29)25-11-7-22(8-12-25)6-3-20(28)26(15-22)13-19-4-9-23-10-5-19/h4-5,9-10,16H,3,6-8,11-15H2,1-2H3
• InChIKey: WYBLZYWCMZLVLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[2-(4,5-dimethylimidazol-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1414323
• LogD (pH = 7.4): -0.23076662
• Log P: -0.08087979
• Molar Refractivity: 110.9687 cm^3
• Polarizability: 42.43086 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.72
• LOG S: -1.4
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4