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

• ChemBase ID: 543445
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc(ncc1)NC)CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccnc(c1)NC
• InChI: InChI=1S/C20H30N4O3/c1-3-4-5-6-11-24-15-20(27-19(24)26)8-12-23(13-9-20)18(25)16-7-10-22-17(14-16)21-2/h7,10,14H,3-6,8-9,11-13,15H2,1-2H3,(H,21,22)
• InChIKey: RCJMENHSVIWYMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8698739
• LogD (pH = 7.4): 1.957819
• Log P: 1.9590732
• Molar Refractivity: 105.6223 cm^3
• Polarizability: 39.653786 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -4.3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7