8-(6-aminohexanoyl)-2-benzyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 453401
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCCCCN)CCC2)Cc1ccccc1
• Canonical SMILES: NCCCCCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H33N3O2/c23-14-6-2-5-10-20(26)24-15-7-12-22(17-24)13-11-21(27)25(18-22)16-19-8-3-1-4-9-19/h1,3-4,8-9H,2,5-7,10-18,23H2
• InChIKey: MRKFOBPGVFXNDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(6-aminohexanoyl)-2-benzyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(6-aminohexanoyl)-2-benzyl-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(6-aminohexanoyl)-2-benzyl-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3513199
• LogD (pH = 7.4): -0.93153876
• Log P: 1.6726692
• Molar Refractivity: 107.8961 cm^3
• Polarizability: 42.27758 Å^3
• Polar Surface Area: 66.64 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: 1.88
• LOG S: -3.51
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 7