8-(4-propylpyrimidine-5-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 621222
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: C(=O)(c1c(ncnc1)CCC)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C16H22N4O3/c1-2-4-13-12(9-17-11-19-13)14(21)20-7-3-5-16(6-8-20)10-18-15(22)23-16/h9,11H,2-8,10H2,1H3,(H,18,22)
• InChIKey: DLSNPFUBFHRLDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-propylpyrimidine-5-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-(4-propylpyrimidine-5-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-[(4-propyl-5-pyrimidinyl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.359935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5431084
• LogD (pH = 7.4): 0.54312015
• Log P: 0.54312456
• Molar Refractivity: 84.4279 cm^3
• Polarizability: 32.06633 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.34
• LOG S: -3.12
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 3