8-(3-aminopropanoyl)-3-(2-ethylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 349882
• Molecular Formular: C16H29N3O3
• Molecular Mass: 311.41976
• Monoisotopic Mass: 311.2208918
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCN)CC2)CC(CC)CC
• Canonical SMILES: NCCC(=O)N1CCC2(CC1)OC(=O)N(C2)CC(CC)CC
• InChI: InChI=1S/C16H29N3O3/c1-3-13(4-2)11-19-12-16(22-15(19)21)6-9-18(10-7-16)14(20)5-8-17/h13H,3-12,17H2,1-2H3
• InChIKey: JFFYOGWRKQKYPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-aminopropanoyl)-3-(2-ethylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-(3-aminopropanoyl)-3-(2-ethylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-beta-alanyl-3-(2-ethylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.445429
• LogD (pH = 7.4): -1.2226917
• Log P: 0.48862258
• Molar Refractivity: 84.5311 cm^3
• Polarizability: 33.397778 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.87
• LOG S: -3.07
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 6