9-(2-methoxypyridine-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase ID: 559862
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: C(=O)(N1CCC2(CC(CN(C2)C)c2ccccc2)CC1)c1cc(ncc1)OC
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC2(CC1)CN(C)CC(C2)c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-25-16-20(18-6-4-3-5-7-18)15-23(17-25)9-12-26(13-10-23)22(27)19-8-11-24-21(14-19)28-2/h3-8,11,14,20H,9-10,12-13,15-17H2,1-2H3
• InChIKey: IBHGCGLVOCTXHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-methoxypyridine-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 9-(2-methoxypyridine-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• Synonyms: 9-(2-methoxyisonicotinoyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5226619
• LogD (pH = 7.4): 0.8588016
• Log P: 2.8255725
• Molar Refractivity: 111.6528 cm^3
• Polarizability: 42.787308 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.26
• LOG S: -4.75
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3