N-(2-methylpropyl)-2-[9-oxo-8-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-2-yl]acetamide

• ChemBase ID: 508808
• Molecular Formular: C23H35N3O2
• Molecular Mass: 385.5429
• Monoisotopic Mass: 385.27292738
• SMILES: N1(C(=O)CCC2(C1)CN(CC(=O)NCC(C)C)CCC2)CCc1ccccc1
• Canonical SMILES: CC(CNC(=O)CN1CCCC2(C1)CCC(=O)N(C2)CCc1ccccc1)C
• InChI: InChI=1S/C23H35N3O2/c1-19(2)15-24-21(27)16-25-13-6-11-23(17-25)12-9-22(28)26(18-23)14-10-20-7-4-3-5-8-20/h3-5,7-8,19H,6,9-18H2,1-2H3,(H,24,27)
• InChIKey: JPZUHNFHGBHRNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-2-[9-oxo-8-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-2-yl]acetamide
• IUPAC Traditional name: N-(2-methylpropyl)-2-[9-oxo-8-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-2-yl]acetamide
• Synonyms: N-isobutyl-2-[9-oxo-8-(2-phenylethyl)-2,8-diazaspiro[5.5]undec-2-yl]acetamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.41588175
• LogD (pH = 7.4): 2.0427608
• Log P: 2.3827746
• Molar Refractivity: 112.9115 cm^3
• Polarizability: 44.122627 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.7857485
• H Acceptors: 3
• H Donor: 1

供应商提供(Chembridge)

• Log P: 3.64
• LOG S: -5.12
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1