1-(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)-2-(thiophen-2-yl)ethan-1-one

• ChemBase ID: 518659
• Molecular Formular: C27H33N3O2S
• Molecular Mass: 463.63482
• Monoisotopic Mass: 463.22934831
• SMILES: C1(C2(C1)CCN(C(=O)Cc1sccc1)CC2)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)Cc1cccs1)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C27H33N3O2S/c31-25(20-23-9-5-19-33-23)29-13-10-27(11-14-29)21-24(27)26(32)30-17-15-28(16-18-30)12-4-8-22-6-2-1-3-7-22/h1-9,19,24H,10-18,20-21H2/b8-4+
• InChIKey: NSMCVKMUEXEANA-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)-2-(thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)-2-(thiophen-2-yl)ethanone
• Synonyms: 1-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-6-(2-thienylacetyl)-6-azaspiro[2.5]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1403317
• LogD (pH = 7.4): 3.1308901
• Log P: 3.182654
• Molar Refractivity: 134.0714 cm^3
• Polarizability: 51.467728 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.38
• LOG S: -4.06
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6