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

• ChemBase ID: 583811
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1(C(=O)c2ncccc2)CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1)c1ccccn1
• InChI: InChI=1S/C20H25N5O2/c26-18-5-8-20(13-24(18)11-6-16-12-21-15-23-16)7-3-10-25(14-20)19(27)17-4-1-2-9-22-17/h1-2,4,9,12,15H,3,5-8,10-11,13-14H2,(H,21,23)
• InChIKey: XISCSHHWHJGVPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(pyridine-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(pyridine-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(2-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): -0.38468164
• LogD (pH = 7.4): 0.3523486
• Log P: 0.40435466
• Molar Refractivity: 101.1536 cm^3
• Polarizability: 38.70378 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: -0.31
• LOG S: -2.92
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4