2-(3-hydroxypropyl)-9-[3-(2-methyl-1H-imidazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 860432
• Molecular Formular: C20H32N4O3
• Molecular Mass: 376.49308
• Monoisotopic Mass: 376.2474409
• SMILES: n1(c(ncc1)C)C(CC(=O)N1CCC2(CN(C(=O)CC2)CCCO)CC1)C
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)CC(n2ccnc2C)C)CCC1=O
• InChI: InChI=1S/C20H32N4O3/c1-16(24-12-8-21-17(24)2)14-19(27)22-10-6-20(7-11-22)5-4-18(26)23(15-20)9-3-13-25/h8,12,16,25H,3-7,9-11,13-15H2,1-2H3
• InChIKey: RVPKJIZSNBNZHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxypropyl)-9-[3-(2-methyl-1H-imidazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-hydroxypropyl)-9-[3-(2-methylimidazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-hydroxypropyl)-9-[3-(2-methyl-1H-imidazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7812468
• LogD (pH = 7.4): -1.0060112
• Log P: -0.77210176
• Molar Refractivity: 103.4884 cm^3
• Polarizability: 39.97797 Å^3
• Polar Surface Area: 78.67 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: -0.17
• LOG S: -3.11
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6