11-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 635873
• Molecular Formular: C19H31N3O
• Molecular Mass: 317.46894
• Monoisotopic Mass: 317.24671263
• SMILES: C12(N(CCCN(C1)C/C(=C/c1occc1)/C)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C/C(=C/c1ccco1)/C
• InChI: InChI=1S/C19H31N3O/c1-17(14-18-6-4-13-23-18)15-22-10-5-9-21(3)19(16-22)7-11-20(2)12-8-19/h4,6,13-14H,5,7-12,15-16H2,1-3H3/b17-14+
• InChIKey: FZBPHZSQAQNBRH-SAPNQHFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 11-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 11-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -5.104568
• LogD (pH = 7.4): -2.4626482
• Log P: 1.6858203
• Molar Refractivity: 97.8484 cm^3
• Polarizability: 37.79457 Å^3
• Polar Surface Area: 22.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.5
• LOG S: -3.5
• Polar Surface Area: 22.86 Å^2
• Rotatable Bonds: 3