6-(4-tert-butylbenzoyl)-1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octane

• ChemBase ID: 677802
• Molecular Formular: C28H36N4O2
• Molecular Mass: 460.61104
• Monoisotopic Mass: 460.28382641
• SMILES: C1(C2(C1)CCN(C(=O)c1ccc(C(C)(C)C)cc1)CC2)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(cc1)C(C)(C)C)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C28H36N4O2/c1-27(2,3)22-9-7-21(8-10-22)25(33)31-14-11-28(12-15-31)20-23(28)26(34)32-18-16-30(17-19-32)24-6-4-5-13-29-24/h4-10,13,23H,11-12,14-20H2,1-3H3
• InChIKey: XYHIOQVIIQAFCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-tert-butylbenzoyl)-1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octane
• IUPAC Traditional name: 6-(4-tert-butylbenzoyl)-1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octane
• Synonyms: 6-(4-tert-butylbenzoyl)-1-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-6-azaspiro[2.5]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9011405
• LogD (pH = 7.4): 3.7262437
• Log P: 3.76818
• Molar Refractivity: 135.5199 cm^3
• Polarizability: 51.40321 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.19
• LOG S: -6.21
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4