9-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 757088
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: c1(n(ccn1)C(C)C)CN1CCC2(CN(C(=O)CC2)Cc2ncccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCN(CC2)Cc1nccn1C(C)C
• InChI: InChI=1S/C22H31N5O/c1-18(2)27-14-11-24-20(27)16-25-12-8-22(9-13-25)7-6-21(28)26(17-22)15-19-5-3-4-10-23-19/h3-5,10-11,14,18H,6-9,12-13,15-17H2,1-2H3
• InChIKey: WYIFIOLTRODHSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(1-isopropylimidazol-2-yl)methyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(1-isopropyl-1H-imidazol-2-yl)methyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5621268
• LogD (pH = 7.4): 0.9941655
• Log P: 1.339214
• Molar Refractivity: 110.0422 cm^3
• Polarizability: 42.81159 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.35
• LOG S: -1.83
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5