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

• ChemBase ID: 513449
• Molecular Formular: C29H34N4OS
• Molecular Mass: 486.67146
• Monoisotopic Mass: 486.24533273
• SMILES: C1(C2(C1)CCN(Cc1nc3c(s1)cccc3)CC2)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1nc2c(s1)cccc2)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C29H34N4OS/c34-28(33-19-17-31(18-20-33)14-6-9-23-7-2-1-3-8-23)24-21-29(24)12-15-32(16-13-29)22-27-30-25-10-4-5-11-26(25)35-27/h1-11,24H,12-22H2/b9-6+
• InChIKey: XMXCDLUUZSMQMF-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9472267
• LogD (pH = 7.4): 3.6356583
• Log P: 4.146404
• Molar Refractivity: 143.1987 cm^3
• Polarizability: 56.62714 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.09
• LOG S: -3.79
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6