9-(2-ethylpyrimidine-5-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 853742
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cnc(nc1)CC)CC2)CC1OCCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C21H30N4O3/c1-2-18-22-12-16(13-23-18)20(27)24-9-7-21(8-10-24)6-5-19(26)25(15-21)14-17-4-3-11-28-17/h12-13,17H,2-11,14-15H2,1H3
• InChIKey: MGRKCRGAUXHUTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-ethylpyrimidine-5-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(2-ethylpyrimidine-5-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(2-ethylpyrimidin-5-yl)carbonyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.73721886
• LogD (pH = 7.4): 0.73723114
• Log P: 0.7372313
• Molar Refractivity: 106.2622 cm^3
• Polarizability: 40.513668 Å^3
• Polar Surface Area: 75.63 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: -0.56
• LOG S: -2.85
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4