3-(2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 717757
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C20H30N4O2/c1-21-12-8-20(9-13-21)16-23(11-5-10-22(20)2)14-15-24-17-6-3-4-7-18(17)26-19(24)25/h3-4,6-7H,5,8-16H2,1-2H3
• InChIKey: MVEHNKZWIUQFMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-(2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}ethyl)-1,3-benzoxazol-2-one
• Synonyms: 3-[2-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)ethyl]-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -5.70295
• LogD (pH = 7.4): -3.011963
• Log P: 1.0719913
• Molar Refractivity: 103.6554 cm^3
• Polarizability: 40.368027 Å^3
• Polar Surface Area: 39.26 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: 2.42
• LOG S: -2.87
• Polar Surface Area: 44.86 Å^2
• Rotatable Bonds: 3