6-[9-acetyl-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]pyridine-3-carboxamide

• ChemBase ID: 615519
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: N1(C(=O)C)CC(C2(CC1)CCN(c1ncc(C(=O)N)cc1)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)c1ccc(cn1)C(=O)N)C(=O)C
• InChI: InChI=1S/C18H26N4O3/c1-13(24)22-9-6-18(15(11-22)12-23)4-7-21(8-5-18)16-3-2-14(10-20-16)17(19)25/h2-3,10,15,23H,4-9,11-12H2,1H3,(H2,19,25)
• InChIKey: NQIVGOKFXMGLKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[9-acetyl-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-[9-acetyl-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]pyridine-3-carboxamide
• Synonyms: 6-[9-acetyl-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undec-3-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.133465
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9059122
• LogD (pH = 7.4): -0.81530035
• Log P: -0.8140036
• Molar Refractivity: 95.9849 cm^3
• Polarizability: 35.91306 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: -0.28
• LOG S: -2.8
• Polar Surface Area: 99.76 Å^2
• Rotatable Bonds: 3