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

• ChemBase ID: 698056
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCc1ncccc1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)CCc1ccccn1)C
• InChI: InChI=1S/C20H29N3O3/c1-3-6-16(2)23-15-20(26-19(23)25)10-13-22(14-11-20)18(24)9-8-17-7-4-5-12-21-17/h4-5,7,12,16H,3,6,8-11,13-15H2,1-2H3
• InChIKey: UZTWTUBKNWZAFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6717657
• LogD (pH = 7.4): 1.7173101
• Log P: 1.7179252
• Molar Refractivity: 98.5604 cm^3
• Polarizability: 38.71467 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.64
• LOG S: -2.78
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6