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

• ChemBase ID: 752071
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCO)CC1)c1cc(ncc1)NC
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)c2ccnc(c2)NC)CCC1=O
• InChI: InChI=1S/C18H26N4O3/c1-19-15-12-14(3-7-20-15)17(25)21-8-5-18(6-9-21)4-2-16(24)22(13-18)10-11-23/h3,7,12,23H,2,4-6,8-11,13H2,1H3,(H,19,20)
• InChIKey: KXJVAZSSIKZLJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-9-[2-(methylamino)pyridine-4-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-hydroxyethyl)-9-[2-(methylamino)pyridine-4-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-hydroxyethyl)-9-[2-(methylamino)isonicotinoyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574229
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7740101
• LogD (pH = 7.4): -0.68601227
• Log P: -0.6847572
• Molar Refractivity: 96.7346 cm^3
• Polarizability: 35.913715 Å^3
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.56
• LOG S: -2.56
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 4