N-(3-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-3-oxopropyl)acetamide

• ChemBase ID: 363505
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: N1(C(=O)CCNC(=O)C)CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)CCNC(=O)C)c1ccccc1
• InChI: InChI=1S/C22H33N3O2/c1-3-24-16-20(19-7-5-4-6-8-19)15-22(17-24)10-13-25(14-11-22)21(27)9-12-23-18(2)26/h4-8,20H,3,9-17H2,1-2H3,(H,23,26)
• InChIKey: WHMBFCBJVXKFEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-3-oxopropyl)acetamide
• IUPAC Traditional name: N-(3-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-3-oxopropyl)acetamide
• Synonyms: N-[3-(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-3-oxopropyl]acetamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.732508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1676857
• LogD (pH = 7.4): -0.9632173
• Log P: 1.2408216
• Molar Refractivity: 108.614 cm^3
• Polarizability: 42.20179 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.14
• LOG S: -3.74
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5