5-{2,7-diazaspiro[4.5]decane-2-carbonyl}-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 421198
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(=O)n(c2c(o1)ccc(C(=O)N1CC3(CC1)CNCCC3)c2)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)c(=O)o2)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C17H21N3O3/c1-19-13-9-12(3-4-14(13)23-16(19)22)15(21)20-8-6-17(11-20)5-2-7-18-10-17/h3-4,9,18H,2,5-8,10-11H2,1H3
• InChIKey: JLYARMFRYFWHHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2,7-diazaspiro[4.5]decane-2-carbonyl}-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 5-{2,7-diazaspiro[4.5]decane-2-carbonyl}-3-methyl-1,3-benzoxazol-2-one
• Synonyms: 5-(2,7-diazaspiro[4.5]dec-2-ylcarbonyl)-3-methyl-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5659447
• LogD (pH = 7.4): -1.9511453
• Log P: 0.6584195
• Molar Refractivity: 85.7388 cm^3
• Polarizability: 32.80462 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.03
• LOG S: -2.84
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1