2-[2-(azocan-1-yl)acetyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 602887
• Molecular Formular: C19H33N3O3
• Molecular Mass: 351.48362
• Monoisotopic Mass: 351.25219193
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)CN2CCCCCCC2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)CN1CCCCCCC1
• InChI: InChI=1S/C19H33N3O3/c23-14-13-21-11-6-7-19(18(21)25)8-12-22(16-19)17(24)15-20-9-4-2-1-3-5-10-20/h23H,1-16H2
• InChIKey: XGXUKNKAPRDTBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(azocan-1-yl)acetyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[2-(azocan-1-yl)acetyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-(azocan-1-ylacetyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.61705
• LogD (pH = 7.4): -0.87808675
• Log P: 0.30987278
• Molar Refractivity: 97.9375 cm^3
• Polarizability: 38.1152 Å^3
• Polar Surface Area: 64.09 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: 1.55
• LOG S: -3.09
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 4