2-[2-(1H-imidazol-4-yl)ethyl]-9-(2-methoxypyridine-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 367361
• Molecular Formular: C21H27N5O3
• Molecular Mass: 397.47078
• Monoisotopic Mass: 397.21138975
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(ncc1)OC)CC2)CCc1nc[nH]c1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C21H27N5O3/c1-29-18-12-16(3-8-23-18)20(28)25-10-6-21(7-11-25)5-2-19(27)26(14-21)9-4-17-13-22-15-24-17/h3,8,12-13,15H,2,4-7,9-11,14H2,1H3,(H,22,24)
• InChIKey: NCGCUQQGKQGKGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(2-methoxypyridine-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(2-methoxypyridine-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(2-methoxyisonicotinoyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101818
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.489663
• LogD (pH = 7.4): 0.24737696
• Log P: 0.29938313
• Molar Refractivity: 108.4563 cm^3
• Polarizability: 41.238953 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.43
• LOG S: -2.46
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 5