N-{4-[(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)methyl]phenyl}acetamide

• ChemBase ID: 370138
• Molecular Formular: C30H38N4O2
• Molecular Mass: 486.64832
• Monoisotopic Mass: 486.29947648
• SMILES: C1(C2(C1)CCN(Cc1ccc(NC(=O)C)cc1)CC2)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC2(CC1)CC2C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C30H38N4O2/c1-24(35)31-27-11-9-26(10-12-27)23-33-16-13-30(14-17-33)22-28(30)29(36)34-20-18-32(19-21-34)15-5-8-25-6-3-2-4-7-25/h2-12,28H,13-23H2,1H3,(H,31,35)/b8-5+
• InChIKey: AARPSETVBMTSJC-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)methyl]phenyl}acetamide
• IUPAC Traditional name: N-{4-[(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)methyl]phenyl}acetamide
• Synonyms: N-(4-{[1-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-6-azaspiro[2.5]oct-6-yl]methyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355079
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8612881
• LogD (pH = 7.4): 1.8485452
• Log P: 3.1707218
• Molar Refractivity: 147.664 cm^3
• Polarizability: 56.190254 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.18
• LOG S: -4.01
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 7