4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 536797
• Molecular Formular: C20H35N3O
• Molecular Mass: 333.5114
• Monoisotopic Mass: 333.27801276
• SMILES: C12(N(CCN(C1)C/C=C(/CCC=C(C)C)\C)C)CCC(=O)NCC2
• Canonical SMILES: C/C(=C\CN1CCN(C2(C1)CCNC(=O)CC2)C)/CCC=C(C)C
• InChI: InChI=1S/C20H35N3O/c1-17(2)6-5-7-18(3)9-13-23-15-14-22(4)20(16-23)10-8-19(24)21-12-11-20/h6,9H,5,7-8,10-16H2,1-4H3,(H,21,24)/b18-9+
• InChIKey: ZSHVUOMWGFHBRB-GIJQJNRQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.94367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9747225
• LogD (pH = 7.4): 0.46782467
• Log P: 2.3506107
• Molar Refractivity: 103.6731 cm^3
• Polarizability: 39.908257 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.59
• LOG S: -3.84
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5