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

• ChemBase ID: 824200
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1(C(=O)c2cnccc2)CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1)c1cccnc1
• InChI: InChI=1S/C20H25N5O2/c26-18-4-7-20(13-24(18)10-5-17-12-22-15-23-17)6-2-9-25(14-20)19(27)16-3-1-8-21-11-16/h1,3,8,11-12,15H,2,4-7,9-10,13-14H2,(H,22,23)
• InChIKey: JZNDZCXWRGHBTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(3-pyridinylcarbonyl)-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): -0.7754602
• LogD (pH = 7.4): -0.033564195
• Log P: 0.018504338
• Molar Refractivity: 101.5256 cm^3
• Polarizability: 38.698906 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: -0.59
• LOG S: -2.69
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4