3,7-dimethyl-11-{[5-(oxan-2-yl)furan-2-yl]methyl}-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 634694
• Molecular Formular: C21H35N3O2
• Molecular Mass: 361.5215
• Monoisotopic Mass: 361.27292738
• SMILES: C12(N(CCCN(C1)Cc1oc(cc1)C1OCCCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C21H35N3O2/c1-22-13-9-21(10-14-22)17-24(12-5-11-23(21)2)16-18-7-8-20(26-18)19-6-3-4-15-25-19/h7-8,19H,3-6,9-17H2,1-2H3
• InChIKey: DLQXQQDCCOADKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyl-11-{[5-(oxan-2-yl)furan-2-yl]methyl}-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 3,7-dimethyl-11-{[5-(oxan-2-yl)furan-2-yl]methyl}-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 3,7-dimethyl-11-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -5.197413
• LogD (pH = 7.4): -2.4989638
• Log P: 1.5384544
• Molar Refractivity: 106.5046 cm^3
• Polarizability: 41.578335 Å^3
• Polar Surface Area: 32.09 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: 2.31
• LOG S: -2.8
• Polar Surface Area: 32.09 Å^2
• Rotatable Bonds: 3