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

• ChemBase ID: 461787
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1cc(ncc1)N)CCC2)Cc1ncccc1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C21H25N5O2/c22-18-12-16(6-10-24-18)20(28)25-11-3-7-21(14-25)8-5-19(27)26(15-21)13-17-4-1-2-9-23-17/h1-2,4,6,9-10,12H,3,5,7-8,11,13-15H2,(H2,22,24)
• InChIKey: DWRFJIOGSSFRJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.30873868
• LogD (pH = 7.4): 0.44581467
• Log P: 0.44782078
• Molar Refractivity: 106.7284 cm^3
• Polarizability: 40.27539 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