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

• ChemBase ID: 486949
• Molecular Formular: C21H26N2O5
• Molecular Mass: 386.44154
• Monoisotopic Mass: 386.18417194
• SMILES: N1(C(=O)c2cc(OC)ccc2)C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: COc1cccc(c1)C(=O)N1CC2(CC1C(=O)O)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C21H26N2O5/c1-28-16-4-2-3-15(11-16)19(25)23-13-21(12-17(23)20(26)27)7-9-22(10-8-21)18(24)14-5-6-14/h2-4,11,14,17H,5-10,12-13H2,1H3,(H,26,27)
• InChIKey: DGCGMFZKYHEQKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5013545
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7883318
• LogD (pH = 7.4): -2.172918
• Log P: 1.202072
• Molar Refractivity: 101.8289 cm^3
• Polarizability: 39.21808 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.63
• LOG S: -2.56
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4