8-[(2-aminopyridin-3-yl)methyl]-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 712751
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(nccc1)N)CCC2)CCc1ccccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccc1)CCCN(C2)Cc1cccnc1N
• InChI: InChI=1S/C23H30N4O/c24-22-20(8-4-13-25-22)16-26-14-5-11-23(17-26)12-9-21(28)27(18-23)15-10-19-6-2-1-3-7-19/h1-4,6-8,13H,5,9-12,14-18H2,(H2,24,25)
• InChIKey: VPWZARQKVIZEGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2-aminopyridin-3-yl)methyl]-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[(2-aminopyridin-3-yl)methyl]-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(2-amino-3-pyridinyl)methyl]-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20986754
• LogD (pH = 7.4): 1.606281
• Log P: 2.5160868
• Molar Refractivity: 113.8334 cm^3
• Polarizability: 43.547375 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.67
• LOG S: -4.24
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 5