1,9-dimethyl-4-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 737112
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C20H28N4O3/c1-21-10-9-20(8-7-18(21)25)15-23(12-11-22(20)2)13-14-24-16-5-3-4-6-17(16)27-19(24)26/h3-6H,7-15H2,1-2H3
• InChIKey: FPOSWPZENZUSGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9-dimethyl-4-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1,9-dimethyl-4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 1,9-dimethyl-4-[2-(2-oxo-1,3-benzoxazol-3(2H)-yl)ethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.585124
• LogD (pH = 7.4): -0.9570846
• Log P: 0.57749414
• Molar Refractivity: 103.0601 cm^3
• Polarizability: 40.05947 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.03
• LOG S: -2.79
• Polar Surface Area: 61.93 Å^2
• Rotatable Bonds: 3