2-(3-hydroxypropyl)-9-(6-methyl-2-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 512167
• Molecular Formular: C20H32N4O2
• Molecular Mass: 360.49368
• Monoisotopic Mass: 360.25252628
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC2(CC1)CCC(=O)N(C2)CCCO
• InChI: InChI=1S/C20H32N4O2/c1-3-5-17-21-16(2)14-18(22-17)23-11-8-20(9-12-23)7-6-19(26)24(15-20)10-4-13-25/h14,25H,3-13,15H2,1-2H3
• InChIKey: KVKBAUJASXHXFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxypropyl)-9-(6-methyl-2-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-hydroxypropyl)-9-(6-methyl-2-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-hydroxypropyl)-9-(6-methyl-2-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932523
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6993914
• LogD (pH = 7.4): 1.9041296
• Log P: 2.0025237
• Molar Refractivity: 104.228 cm^3
• Polarizability: 39.361572 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -3.28
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6