8-[2-methyl-2-(morpholin-4-yl)propanoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 683940
• Molecular Formular: C22H39N3O3
• Molecular Mass: 393.56336
• Monoisotopic Mass: 393.29914212
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCC(C)C)CCC1)C(N1CCOCC1)(C)C
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)C(N2CCOCC2)(C)C)CCC1=O)C
• InChI: InChI=1S/C22H39N3O3/c1-18(2)7-11-23-16-22(9-6-19(23)26)8-5-10-24(17-22)20(27)21(3,4)25-12-14-28-15-13-25/h18H,5-17H2,1-4H3
• InChIKey: FRYIJTOBCXLHLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-methyl-2-(morpholin-4-yl)propanoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[2-methyl-2-(morpholin-4-yl)propanoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-methylbutyl)-8-(2-methyl-2-morpholin-4-ylpropanoyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0149962
• LogD (pH = 7.4): 1.7198002
• Log P: 1.7429609
• Molar Refractivity: 111.4003 cm^3
• Polarizability: 43.70221 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.63
• LOG S: -4.32
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5