N-[2-(3-methoxyphenyl)ethyl]-6-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 350285
• Molecular Formular: C24H28N2O3S
• Molecular Mass: 424.55572
• Monoisotopic Mass: 424.18206377
• SMILES: C12(C(C1)C(=O)NCCc1cc(OC)ccc1)CCN(C(=O)/C=C/c1sccc1)CC2
• Canonical SMILES: COc1cccc(c1)CCNC(=O)C1CC21CCN(CC2)C(=O)/C=C/c1cccs1
• InChI: InChI=1S/C24H28N2O3S/c1-29-19-5-2-4-18(16-19)9-12-25-23(28)21-17-24(21)10-13-26(14-11-24)22(27)8-7-20-6-3-15-30-20/h2-8,15-16,21H,9-14,17H2,1H3,(H,25,28)/b8-7+
• InChIKey: KWDFQGUSWHQTCB-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-methoxyphenyl)ethyl]-6-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-[2-(3-methoxyphenyl)ethyl]-6-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-[2-(3-methoxyphenyl)ethyl]-6-[(2E)-3-(2-thienyl)-2-propenoyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.534064
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1580236
• LogD (pH = 7.4): 3.1580245
• Log P: 3.1580245
• Molar Refractivity: 119.7185 cm^3
• Polarizability: 45.825558 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.46
• LOG S: -5.93
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6