9-(2-aminopyridine-4-carbonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 380607
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(ncc1)N)CC2)Cc1ncccc1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C21H25N5O2/c22-18-13-16(5-10-24-18)20(28)25-11-7-21(8-12-25)6-4-19(27)26(15-21)14-17-3-1-2-9-23-17/h1-3,5,9-10,13H,4,6-8,11-12,14-15H2,(H2,22,24)
• InChIKey: AKZIONOYERMWPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-aminopyridine-4-carbonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(2-aminopyridine-4-carbonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(2-aminoisonicotinoyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15258582
• LogD (pH = 7.4): 0.28990304
• Log P: 0.2919133
• Molar Refractivity: 106.8824 cm^3
• Polarizability: 40.275394 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: -0.27
• LOG S: -1.75
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3