8-{[4-(2-aminoethyl)phenyl]methyl}-2-butyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 319264
• Molecular Formular: C22H35N3O
• Molecular Mass: 357.5328
• Monoisotopic Mass: 357.27801276
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ccc(cc1)CCN)CCC2)CCCC
• Canonical SMILES: CCCCN1CC2(CCCN(C2)Cc2ccc(cc2)CCN)CCC1=O
• InChI: InChI=1S/C22H35N3O/c1-2-3-15-25-18-22(12-9-21(25)26)11-4-14-24(17-22)16-20-7-5-19(6-8-20)10-13-23/h5-8H,2-4,9-18,23H2,1H3
• InChIKey: SQAOATJCVOHZBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[4-(2-aminoethyl)phenyl]methyl}-2-butyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-{[4-(2-aminoethyl)phenyl]methyl}-2-butyl-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[4-(2-aminoethyl)benzyl]-2-butyl-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4993765
• LogD (pH = 7.4): -1.1827549
• Log P: 2.693422
• Molar Refractivity: 108.7108 cm^3
• Polarizability: 42.539658 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -4.29
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 7