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

• ChemBase ID: 686429
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(ncc1)CC)CC2)CC(O)C
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC(O)C
• InChI: InChI=1S/C20H29N3O3/c1-3-17-12-16(5-9-21-17)19(26)22-10-7-20(8-11-22)6-4-18(25)23(14-20)13-15(2)24/h5,9,12,15,24H,3-4,6-8,10-11,13-14H2,1-2H3
• InChIKey: YHVYLLRGDVYQKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.268643
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4863633
• LogD (pH = 7.4): 0.49635914
• Log P: 0.49648818
• Molar Refractivity: 99.8645 cm^3
• Polarizability: 38.35604 Å^3
• Polar Surface Area: 73.74 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: 0.09
• LOG S: -3.21
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4