3-[1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-4-yl]propanamide

• ChemBase ID: 546250
• Molecular Formular: C16H28N4O2
• Molecular Mass: 308.41912
• Monoisotopic Mass: 308.22122616
• SMILES: C12(N(CCN(C1)CCC(=O)N)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCC(=O)N)CCN2C
• InChI: InChI=1S/C16H28N4O2/c1-3-8-20-10-7-16(6-4-15(20)22)13-19(9-5-14(17)21)12-11-18(16)2/h3H,1,4-13H2,2H3,(H2,17,21)
• InChIKey: AKBKYNIWPVMQHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-4-yl]propanamide
• IUPAC Traditional name: 3-[1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-4-yl]propanamide
• Synonyms: 3-(9-allyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.39781
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.0894265
• LogD (pH = 7.4): -2.5753498
• Log P: -0.80737036
• Molar Refractivity: 87.4179 cm^3
• Polarizability: 33.973217 Å^3
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.04
• LOG S: -1.87
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 5