9-(5-ethyl-1,3-oxazole-4-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 740506
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3ncccc3)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C22H28N4O3/c1-2-18-20(24-16-29-18)21(28)25-13-9-22(10-14-25)8-6-19(27)26(15-22)12-7-17-5-3-4-11-23-17/h3-5,11,16H,2,6-10,12-15H2,1H3
• InChIKey: CVXKLNUVVVRMCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(5-ethyl-1,3-oxazole-4-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(5-ethyl-1,3-oxazole-4-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9869193
• LogD (pH = 7.4): 1.0303079
• Log P: 1.0308924
• Molar Refractivity: 108.7359 cm^3
• Polarizability: 41.48869 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.23
• LOG S: -2.3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 5