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

• ChemBase ID: 683574
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1ncccc1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1ccccn1)C
• InChI: InChI=1S/C18H25N3O3/c1-3-6-14(2)21-13-18(24-17(21)23)8-11-20(12-9-18)16(22)15-7-4-5-10-19-15/h4-5,7,10,14H,3,6,8-9,11-13H2,1-2H3
• InChIKey: TZLFQBXYBNQKQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 34.835403 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.80511
• LogD (pH = 7.4): 1.8051254
• Log P: 1.8051256
• Molar Refractivity: 89.9598 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 1.74
• LOG S: -3.1