2-cyclopropanecarbonyl-8-(3,4-dimethylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 697071
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(C(=O)c1cc(c(cc1)C)C)CC2
• Canonical SMILES: O=C(c1ccc(c(c1)C)C)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C22H28N2O4/c1-14-3-4-17(11-15(14)2)19(25)23-9-7-22(8-10-23)12-18(21(27)28)24(13-22)20(26)16-5-6-16/h3-4,11,16,18H,5-10,12-13H2,1-2H3,(H,27,28)
• InChIKey: SDMLWXALLOHPAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropanecarbonyl-8-(3,4-dimethylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-cyclopropanecarbonyl-8-(3,4-dimethylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-(cyclopropylcarbonyl)-8-(3,4-dimethylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.671332
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5600442
• LogD (pH = 7.4): -0.9302272
• Log P: 2.386586
• Molar Refractivity: 105.4481 cm^3
• Polarizability: 40.19467 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.99
• LOG S: -2.85
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3