11-(2,1-benzoxazole-3-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 752705
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(c2c(no1)cccc2)C(=O)N1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1onc2c1cccc2
• InChI: InChI=1S/C19H26N4O2/c1-21-12-8-19(9-13-21)14-23(11-5-10-22(19)2)18(24)17-15-6-3-4-7-16(15)20-25-17/h3-4,6-7H,5,8-14H2,1-2H3
• InChIKey: NBELJGOUJZVGFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(2,1-benzoxazole-3-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 11-(2,1-benzoxazole-3-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 11-(2,1-benzisoxazol-3-ylcarbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.6266003
• LogD (pH = 7.4): -0.9914083
• Log P: 0.788766
• Molar Refractivity: 98.5837 cm^3
• Polarizability: 38.530792 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.98
• LOG S: -2.53
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 1