8-(4-methylpyrimidine-5-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 346032
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCc2ncccc2)CCC1)c1c(ncnc1)C
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCCN(C2)C(=O)c1cncnc1C
• InChI: InChI=1S/C22H27N5O2/c1-17-19(13-23-16-25-17)21(29)27-11-4-8-22(15-27)9-6-20(28)26(14-22)12-7-18-5-2-3-10-24-18/h2-3,5,10,13,16H,4,6-9,11-12,14-15H2,1H3
• InChIKey: RGHCIXUGWPCLAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-methylpyrimidine-5-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(4-methylpyrimidine-5-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(4-methylpyrimidin-5-yl)carbonyl]-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.3008389
• LogD (pH = 7.4): 0.34424946
• Log P: 0.34483418
• Molar Refractivity: 109.8266 cm^3
• Polarizability: 41.855587 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.09
• LOG S: -2.0
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4