2-{1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase ID: 480997
• Molecular Formular: C22H34N4O3
• Molecular Mass: 402.53036
• Monoisotopic Mass: 402.26309097
• SMILES: C12(N(CCN(C1)CC(=O)NCCc1ccc(cc1)OC)C)CCN(C(=O)CC2)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C22H34N4O3/c1-24-13-11-22(10-8-21(24)28)17-26(15-14-25(22)2)16-20(27)23-12-9-18-4-6-19(29-3)7-5-18/h4-7H,8-17H2,1-3H3,(H,23,27)
• InChIKey: YUHOILLEKGQEKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-{1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-N-[2-(4-methoxyphenyl)ethyl]acetamide
• Synonyms: 2-(1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.594999
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.509211
• LogD (pH = 7.4): -0.7467228
• Log P: 0.3035062
• Molar Refractivity: 114.2833 cm^3
• Polarizability: 44.482273 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.56
• LOG S: -3.47
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6