(4R)-4-(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane-6-carbonyl)-1,3-thiazolidin-2-one

• ChemBase ID: 741819
• Molecular Formular: C25H32N4O3S
• Molecular Mass: 468.61158
• Monoisotopic Mass: 468.2195119
• SMILES: C1(C2(C1)CCN(C(=O)[C@H]1NC(=O)SC1)CC2)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C1SC[C@H](N1)C(=O)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C25H32N4O3S/c30-22(29-15-13-27(14-16-29)10-4-7-19-5-2-1-3-6-19)20-17-25(20)8-11-28(12-9-25)23(31)21-18-33-24(32)26-21/h1-7,20-21H,8-18H2,(H,26,32)/b7-4+/t20?,21-/m0/s1
• InChIKey: VXMMWGVZUAUWOB-ZRJITBFMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.079285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44249386
• LogD (pH = 7.4): 1.4330443
• Log P: 1.484816
• Molar Refractivity: 131.1619 cm^3
• Polarizability: 50.499397 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -3.05
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 5