8-(6-aminopyridine-3-carbonyl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 398999
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1cnc(cc1)N)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C22H26N4O3/c1-29-18-4-2-3-16(11-18)14-26-15-22(12-20(26)27)7-9-25(10-8-22)21(28)17-5-6-19(23)24-13-17/h2-6,11,13H,7-10,12,14-15H2,1H3,(H2,23,24)
• InChIKey: OGQKJTUCIXKECS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(6-aminopyridine-3-carbonyl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(6-aminopyridine-3-carbonyl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[(6-aminopyridin-3-yl)carbonyl]-2-(3-methoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.64098555
• LogD (pH = 7.4): 0.8229307
• Log P: 0.8258739
• Molar Refractivity: 111.4237 cm^3
• Polarizability: 41.84998 Å^3
• Polar Surface Area: 88.76 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: 1.22
• LOG S: -3.12
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 4