2-(pyridin-2-ylmethyl)-9-[3-(pyridin-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 862465
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCc1cnccc1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1)CCc1cccnc1
• InChI: InChI=1S/C23H28N4O2/c28-21(7-6-19-4-3-12-24-16-19)26-14-10-23(11-15-26)9-8-22(29)27(18-23)17-20-5-1-2-13-25-20/h1-5,12-13,16H,6-11,14-15,17-18H2
• InChIKey: WHLIQTWYSRBLAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-ylmethyl)-9-[3-(pyridin-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(pyridin-2-ylmethyl)-9-[3-(pyridin-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(pyridin-2-ylmethyl)-9-(3-pyridin-3-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8415176
• LogD (pH = 7.4): 0.94956607
• Log P: 0.9511158
• Molar Refractivity: 110.5209 cm^3
• Polarizability: 43.02108 Å^3
• Polar Surface Area: 66.4 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: 0.81
• LOG S: -1.45
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5