4-(3-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}propoxy)benzamide

• ChemBase ID: 322991
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: C12(N(CCN(C1)CCCOc1ccc(C(=O)N)cc1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCCOc1ccc(cc1)C(=O)N)CCN2C
• InChI: InChI=1S/C20H30N4O3/c1-23-12-13-24(15-20(23)8-7-18(25)22-10-9-20)11-2-14-27-17-5-3-16(4-6-17)19(21)26/h3-6H,2,7-15H2,1H3,(H2,21,26)(H,22,25)
• InChIKey: QTKYEYLRMKEQPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}propoxy)benzamide
• IUPAC Traditional name: 4-(3-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}propoxy)benzamide
• Synonyms: 4-[3-(1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)propoxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.352356
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4276044
• LogD (pH = 7.4): -1.9606965
• Log P: -0.11570004
• Molar Refractivity: 105.2483 cm^3
• Polarizability: 40.587566 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.38
• LOG S: -2.92
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 6