2-(3-methoxypropyl)-8-[2-(methylamino)pyridine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 466100
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1cc(ncc1)NC)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)c1ccnc(c1)NC
• InChI: InChI=1S/C19H28N4O3/c1-20-16-12-15(4-7-21-16)18(25)22-9-5-19(6-10-22)13-17(24)23(14-19)8-3-11-26-2/h4,7,12H,3,5-6,8-11,13-14H2,1-2H3,(H,20,21)
• InChIKey: PZGSHEBZRORGCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropyl)-8-[2-(methylamino)pyridine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-(3-methoxypropyl)-8-[2-(methylamino)pyridine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-(3-methoxypropyl)-8-[2-(methylamino)isonicotinoyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 0.07
• LOG S: -3.2

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5154926
• LogD (pH = 7.4): -0.42749467
• Log P: -0.4262396
• Molar Refractivity: 101.7502 cm^3
• Polarizability: 37.81842 Å^3
• Polar Surface Area: 74.77 Å^2