9-(2-hydroxyacetyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 502024
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CO)CC2)CCc1ccncc1
• Canonical SMILES: OCC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1
• InChI: InChI=1S/C18H25N3O3/c22-13-17(24)20-11-6-18(7-12-20)5-1-16(23)21(14-18)10-4-15-2-8-19-9-3-15/h2-3,8-9,22H,1,4-7,10-14H2
• InChIKey: GMGRCFBMTCRFSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-hydroxyacetyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(2-hydroxyacetyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-glycoloyl-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.632836
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8364717
• LogD (pH = 7.4): -0.7219154
• Log P: -0.720179
• Molar Refractivity: 90.3343 cm^3
• Polarizability: 34.9688 Å^3
• Polar Surface Area: 73.74 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: -0.17
• LOG S: -1.48
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4