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

• ChemBase ID: 440522
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(ncc1)NC)CC2)Cc1ncccc1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C22H27N5O2/c1-23-19-14-17(6-11-25-19)21(29)26-12-8-22(9-13-26)7-5-20(28)27(16-22)15-18-4-2-3-10-24-18/h2-4,6,10-11,14H,5,7-9,12-13,15-16H2,1H3,(H,23,25)
• InChIKey: APRBSOUIYDCUBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(methylamino)pyridine-4-carbonyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[2-(methylamino)pyridine-4-carbonyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[2-(methylamino)isonicotinoyl]-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): 0.48667827
• LogD (pH = 7.4): 0.5921348
• Log P: 0.5936174
• Molar Refractivity: 112.3758 cm^3
• Polarizability: 42.11301 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.22
• LOG S: -2.27
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4