3-phenyl-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}prop-2-yn-1-one

• ChemBase ID: 573582
• Molecular Formular: C26H28N4O2
• Molecular Mass: 428.52612
• Monoisotopic Mass: 428.22122616
• SMILES: C1(C2(C1)CCN(C(=O)C#Cc1ccccc1)CC2)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccn1)C#Cc1ccccc1
• InChI: InChI=1S/C26H28N4O2/c31-24(10-9-21-6-2-1-3-7-21)29-14-11-26(12-15-29)20-22(26)25(32)30-18-16-28(17-19-30)23-8-4-5-13-27-23/h1-8,13,22H,11-12,14-20H2
• InChIKey: PJAQJMOGQYOVDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}prop-2-yn-1-one
• IUPAC Traditional name: 3-phenyl-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}prop-2-yn-1-one
• Synonyms: 6-(3-phenyl-2-propynoyl)-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): 1.8774593
• LogD (pH = 7.4): 2.7025626
• Log P: 2.7444987
• Molar Refractivity: 121.9881 cm^3
• Polarizability: 46.910286 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: 1.01
• LOG S: -5.93
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4