N-benzyl-9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase ID: 700788
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1(C(=O)NCc2ccccc2)CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C20H30N4O2/c1-3-23-12-11-20(10-9-18(23)25)16-24(14-13-22(20)2)19(26)21-15-17-7-5-4-6-8-17/h4-8H,3,9-16H2,1-2H3,(H,21,26)
• InChIKey: VXQSYRGBBCMFOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• IUPAC Traditional name: N-benzyl-9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• Synonyms: N-benzyl-9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.351345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.449796
• LogD (pH = 7.4): 0.26136875
• Log P: 0.75163233
• Molar Refractivity: 102.8548 cm^3
• Polarizability: 39.729534 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.03
• LOG S: -3.55
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3