2-benzyl-9-[2-(methylamino)pyridine-4-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 658151
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(ncc1)NC)CC2)Cc1ccccc1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H28N4O2/c1-24-20-15-19(8-12-25-20)22(29)26-13-10-23(11-14-26)9-7-21(28)27(17-23)16-18-5-3-2-4-6-18/h2-6,8,12,15H,7,9-11,13-14,16-17H2,1H3,(H,24,25)
• InChIKey: DCTWPUZMXGJGJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-9-[2-(methylamino)pyridine-4-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-benzyl-9-[2-(methylamino)pyridine-4-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-benzyl-9-[2-(methylamino)isonicotinoyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.640565
• LogD (pH = 7.4): 1.7285628
• Log P: 1.729818
• Molar Refractivity: 115.0549 cm^3
• Polarizability: 43.00286 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.72
• LOG S: -3.53
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4