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

• ChemBase ID: 571220
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCN)CC2)CCOc1ccccc1
• Canonical SMILES: NCCC(=O)N1CCC2(CC1)CN(C(=O)O2)CCOc1ccccc1
• InChI: InChI=1S/C18H25N3O4/c19-9-6-16(22)20-10-7-18(8-11-20)14-21(17(23)25-18)12-13-24-15-4-2-1-3-5-15/h1-5H,6-14,19H2
• InChIKey: KBJBZZXNBKQOER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.93482
• LogD (pH = 7.4): -1.7120826
• Log P: -7.68325E-4
• Molar Refractivity: 92.1371 cm^3
• Polarizability: 36.312077 Å^3
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.31
• LOG S: -2.85
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 6