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

• ChemBase ID: 504793
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(ncc1)CC)CC2)Cc1cnccc1
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C23H28N4O2/c1-2-20-14-19(6-11-25-20)22(29)26-12-8-23(9-13-26)7-5-21(28)27(17-23)16-18-4-3-10-24-15-18/h3-4,6,10-11,14-15H,2,5,7-9,12-13,16-17H2,1H3
• InChIKey: VFIBHFXBEXGJQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1944168
• LogD (pH = 7.4): 1.2756772
• Log P: 1.2768159
• Molar Refractivity: 111.6091 cm^3
• Polarizability: 42.72942 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.52
• LOG S: -1.21
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4