8-cyclopropanecarbonyl-2-(2-phenylacetyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 322850
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: N1(C(=O)Cc2ccccc2)C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)C(=O)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O4/c24-18(12-15-4-2-1-3-5-15)23-14-21(13-17(23)20(26)27)8-10-22(11-9-21)19(25)16-6-7-16/h1-5,16-17H,6-14H2,(H,26,27)
• InChIKey: TTYCEARUZPSWMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-cyclopropanecarbonyl-2-(2-phenylacetyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-cyclopropanecarbonyl-2-(2-phenylacetyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-(cyclopropylcarbonyl)-2-(phenylacetyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8256183
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33755952
• LogD (pH = 7.4): -1.910527
• Log P: 1.3399086
• Molar Refractivity: 99.4171 cm^3
• Polarizability: 38.7206 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: 1.13
• LOG S: -2.87
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4