2-[9-(4-cyanopyridin-2-yl)-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetamide

• ChemBase ID: 838728
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: N1(c2nccc(C#N)c2)CC(C2(CC1)CCN(CC(=O)N)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)CC(=O)N)c1nccc(c1)C#N
• InChI: InChI=1S/C18H25N5O2/c19-10-14-1-5-21-17(9-14)23-8-4-18(15(11-23)13-24)2-6-22(7-3-18)12-16(20)25/h1,5,9,15,24H,2-4,6-8,11-13H2,(H2,20,25)
• InChIKey: DSKUESUSVWBXTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[9-(4-cyanopyridin-2-yl)-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetamide
• IUPAC Traditional name: 2-[9-(4-cyanopyridin-2-yl)-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetamide
• Synonyms: 2-[9-(4-cyanopyridin-2-yl)-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undec-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.336075
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5326514
• LogD (pH = 7.4): -0.83112746
• Log P: -0.36440134
• Molar Refractivity: 96.2637 cm^3
• Polarizability: 36.413345 Å^3
• Polar Surface Area: 106.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.86
• LOG S: -2.54
• Polar Surface Area: 106.48 Å^2
• Rotatable Bonds: 4