8-[2-(methylamino)pyridine-4-carbonyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 406901
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc(ncc1)NC)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1ccnc(c1)NC)C
• InChI: InChI=1S/C19H28N4O3/c1-4-5-14(2)23-13-19(26-18(23)25)7-10-22(11-8-19)17(24)15-6-9-21-16(12-15)20-3/h6,9,12,14H,4-5,7-8,10-11,13H2,1-3H3,(H,20,21)
• InChIKey: NCLHNKXQHHGJGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(methylamino)pyridine-4-carbonyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[2-(methylamino)pyridine-4-carbonyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-[2-(methylamino)isonicotinoyl]-3-(1-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3973116
• LogD (pH = 7.4): 1.4852567
• Log P: 1.4865109
• Molar Refractivity: 100.8391 cm^3
• Polarizability: 37.81842 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -3.58
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5