9-ethyl-N-(3-methoxyphenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase ID: 685426
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CC)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC)C
• InChI: InChI=1S/C20H30N4O3/c1-4-23-11-10-20(9-8-18(23)25)15-24(13-12-22(20)2)19(26)21-16-6-5-7-17(14-16)27-3/h5-7,14H,4,8-13,15H2,1-3H3,(H,21,26)
• InChIKey: LDGQQPPAFCBGNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-ethyl-N-(3-methoxyphenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• IUPAC Traditional name: 9-ethyl-N-(3-methoxyphenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• Synonyms: 9-ethyl-N-(3-methoxyphenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.989106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2972517
• LogD (pH = 7.4): 0.4089579
• Log P: 0.8870564
• Molar Refractivity: 106.2638 cm^3
• Polarizability: 40.405815 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.1
• LOG S: -3.72
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3