2-(dimethylamino)-8-[2-(propan-2-yl)-1,3-benzoxazole-5-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 679692
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: C1(=NC2(C(=O)N1)CCN(C(=O)c1cc3nc(oc3cc1)C(C)C)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)C(=O)c1ccc2c(c1)nc(o2)C(C)C)C
• InChI: InChI=1S/C20H25N5O3/c1-12(2)16-21-14-11-13(5-6-15(14)28-16)17(26)25-9-7-20(8-10-25)18(27)22-19(23-20)24(3)4/h5-6,11-12H,7-10H2,1-4H3,(H,22,23,27)
• InChIKey: CZHSHBVIAAJBMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-8-[2-(propan-2-yl)-1,3-benzoxazole-5-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-(dimethylamino)-8-(2-isopropyl-1,3-benzoxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-(dimethylamino)-8-[(2-isopropyl-1,3-benzoxazol-5-yl)carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.026803
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.78900254
• LogD (pH = 7.4): 1.1995618
• Log P: 1.2084217
• Molar Refractivity: 104.0344 cm^3
• Polarizability: 40.312923 Å^3
• Polar Surface Area: 91.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.51
• LOG S: -2.43
• Polar Surface Area: 91.04 Å^2
• Rotatable Bonds: 3