8-(2-aminopyridine-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 706225
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1cc(ncc1)N)CCC2)Cc1cnccc1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C21H25N5O2/c22-18-11-17(5-9-24-18)20(28)25-10-2-6-21(14-25)7-4-19(27)26(15-21)13-16-3-1-8-23-12-16/h1,3,5,8-9,11-12H,2,4,6-7,10,13-15H2,(H2,22,24)
• InChIKey: PLWBZQVFZSHVBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-aminopyridine-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(2-aminopyridine-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(2-aminoisonicotinoyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.17267875
• LogD (pH = 7.4): 0.36356068
• Log P: 0.3663489
• Molar Refractivity: 107.2506 cm^3
• Polarizability: 40.27455 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.14
• LOG S: -1.86
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3