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

• ChemBase ID: 663636
• Molecular Formular: C21H26N2O5
• Molecular Mass: 386.44154
• Monoisotopic Mass: 386.18417194
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(C(=O)c1cc(c(cc1)C)O)CC2
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C21H26N2O5/c1-13-2-3-15(10-17(13)24)18(25)22-8-6-21(7-9-22)11-16(20(27)28)23(12-21)19(26)14-4-5-14/h2-3,10,14,16,24H,4-9,11-12H2,1H3,(H,27,28)
• InChIKey: XWKVQTXYPMMXAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.631935
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.29506856
• LogD (pH = 7.4): -1.7688631
• Log P: 1.5695993
• Molar Refractivity: 102.3878 cm^3
• Polarizability: 39.0761 Å^3
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.18
• LOG S: -2.9
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 3