2-[2-(1H-imidazol-4-yl)ethyl]-8-(pyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 766531
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1(C(=O)c2ccncc2)CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1)c1ccncc1
• InChI: InChI=1S/C20H25N5O2/c26-18-2-7-20(13-24(18)11-5-17-12-22-15-23-17)6-1-10-25(14-20)19(27)16-3-8-21-9-4-16/h3-4,8-9,12,15H,1-2,5-7,10-11,13-14H2,(H,22,23)
• InChIKey: QNEONCUTOWBDDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(pyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(pyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(1H-imidazol-4-yl)ethyl]-8-isonicotinoyl-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.77338165
• LogD (pH = 7.4): -0.033537738
• Log P: 0.018504338
• Molar Refractivity: 101.5256 cm^3
• Polarizability: 38.698284 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.68
• LOG S: -2.61
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4