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

• ChemBase ID: 552698
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(ncc1)N)CC2)CC(O)C
• Canonical SMILES: CC(CN1CC2(CCN(CC2)C(=O)c2ccnc(c2)N)CCC1=O)O
• InChI: InChI=1S/C18H26N4O3/c1-13(23)11-22-12-18(4-2-16(22)24)5-8-21(9-6-18)17(25)14-3-7-20-15(19)10-14/h3,7,10,13,23H,2,4-6,8-9,11-12H2,1H3,(H2,19,20)
• InChIKey: DARHAAZDAVICIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.268643
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6915276
• LogD (pH = 7.4): -0.571669
• Log P: -0.56988627
• Molar Refractivity: 95.66 cm^3
• Polarizability: 35.91425 Å^3
• Polar Surface Area: 99.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.71
• LOG S: -2.43
• Polar Surface Area: 99.76 Å^2
• Rotatable Bonds: 3