8-(6-aminopyridine-3-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 688732
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: N1(C(=O)c2cnc(cc2)N)CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C20H26N6O2/c21-17-3-2-15(10-23-17)19(28)26-8-1-6-20(13-26)7-4-18(27)25(12-20)9-5-16-11-22-14-24-16/h2-3,10-11,14H,1,4-9,12-13H2,(H2,21,23)(H,22,24)
• InChIKey: ZXGWSBUOFASRFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(6-aminopyridine-3-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(6-aminopyridine-3-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(6-aminopyridin-3-yl)carbonyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 106.5395 cm^3
• Polarizability: 39.850677 Å^3
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.101818
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1898161
• LogD (pH = 7.4): -0.27091205
• Log P: -0.21596408

供应商提供(Chembridge)

• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: -0.18
• LOG S: -3.15