1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-6-azaspiro[2.5]octane

• ChemBase ID: 693709
• Molecular Formular: C26H32N4O2S
• Molecular Mass: 464.62288
• Monoisotopic Mass: 464.22459728
• SMILES: c1(C(=O)N2CCC3(C(C(=O)N4CCN(c5ncccc5)CC4)C3)CC2)scc2c1CCCC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1scc2c1CCCC2)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C26H32N4O2S/c31-24(30-15-13-28(14-16-30)22-7-3-4-10-27-22)21-17-26(21)8-11-29(12-9-26)25(32)23-20-6-2-1-5-19(20)18-33-23/h3-4,7,10,18,21H,1-2,5-6,8-9,11-17H2
• InChIKey: LXRIZCWVVAGRJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-6-azaspiro[2.5]octane
• IUPAC Traditional name: 1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-6-azaspiro[2.5]octane
• Synonyms: 1-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-6-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-6-azaspiro[2.5]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7212198
• LogD (pH = 7.4): 3.546323
• Log P: 3.5882592
• Molar Refractivity: 131.2261 cm^3
• Polarizability: 49.272663 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.71
• LOG S: -6.0
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 3