2-cyclopropanecarbonyl-8-[(2E)-3-phenylprop-2-enoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 827416
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(C(=O)/C=C/c1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O)/C=C/c1ccccc1
• InChI: InChI=1S/C22H26N2O4/c25-19(9-6-16-4-2-1-3-5-16)23-12-10-22(11-13-23)14-18(21(27)28)24(15-22)20(26)17-7-8-17/h1-6,9,17-18H,7-8,10-15H2,(H,27,28)/b9-6+
• InChIKey: IWLPULNRLNJGLX-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropanecarbonyl-8-[(2E)-3-phenylprop-2-enoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-cyclopropanecarbonyl-8-[(2E)-3-phenylprop-2-enoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-(cyclopropylcarbonyl)-8-[(2E)-3-phenyl-2-propenoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8497303
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2107743
• LogD (pH = 7.4): -1.3738581
• Log P: 1.8650007
• Molar Refractivity: 105.1114 cm^3
• Polarizability: 40.383606 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.37
• LOG S: -3.16
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4