2-[2-(dimethylamino)ethyl]-8-{2-[methyl(phenyl)amino]acetyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 416789
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CN(c1ccccc1)C)CCC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)CN(c2ccccc2)C)CCC1=O)C
• InChI: InChI=1S/C22H34N4O2/c1-23(2)14-15-26-18-22(12-10-20(26)27)11-7-13-25(17-22)21(28)16-24(3)19-8-5-4-6-9-19/h4-6,8-9H,7,10-18H2,1-3H3
• InChIKey: JVFLGGLAFIDFEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(dimethylamino)ethyl]-8-{2-[methyl(phenyl)amino]acetyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(dimethylamino)ethyl]-8-{2-[methyl(phenyl)amino]acetyl}-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(dimethylamino)ethyl]-8-(N-methyl-N-phenylglycyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.585974
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5958992
• LogD (pH = 7.4): 0.15941486
• Log P: 1.2587779
• Molar Refractivity: 113.214 cm^3
• Polarizability: 43.419388 Å^3
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.02
• LOG S: -3.74
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 6