2-cyclopropanecarbonyl-8-(6-methylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 661333
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(C(=O)c1cnc(cc1)C)CC2
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C20H25N3O4/c1-13-2-3-15(11-21-13)17(24)22-8-6-20(7-9-22)10-16(19(26)27)23(12-20)18(25)14-4-5-14/h2-3,11,14,16H,4-10,12H2,1H3,(H,26,27)
• InChIKey: OCEXHFHRBRPNIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropanecarbonyl-8-(6-methylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-cyclopropanecarbonyl-8-(6-methylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-(cyclopropylcarbonyl)-8-[(6-methyl-3-pyridinyl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4848332
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6478953
• LogD (pH = 7.4): -3.0691595
• Log P: -0.73729527
• Molar Refractivity: 97.8003 cm^3
• Polarizability: 37.571663 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.64
• LOG S: -2.67
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3