2-acetyl-8-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 580641
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(CC2)C/C=C/c1ccc(cc1)OC)C(=O)C
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C21H28N2O4/c1-16(24)23-15-21(14-19(23)20(25)26)9-12-22(13-10-21)11-3-4-17-5-7-18(27-2)8-6-17/h3-8,19H,9-15H2,1-2H3,(H,25,26)/b4-3+
• InChIKey: SUEZWUSAARXXLS-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-8-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-acetyl-8-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-acetyl-8-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.7687407
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0587945
• LogD (pH = 7.4): -1.0739722
• Log P: -1.0548929
• Molar Refractivity: 104.4192 cm^3
• Polarizability: 40.252766 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 1.68
• LOG S: -3.35