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

• ChemBase ID: 502069
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)c1cnc(cc1)C)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C19H27N3O3/c1-3-8-22-13-19(11-16(22)18(24)25)6-9-21(10-7-19)17(23)15-5-4-14(2)20-12-15/h4-5,12,16H,3,6-11,13H2,1-2H3,(H,24,25)
• InChIKey: XJWYBPXJPQTRLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.334367
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6134623
• LogD (pH = 7.4): -1.5853281
• Log P: -1.5857546
• Molar Refractivity: 95.4025 cm^3
• Polarizability: 36.724804 Å^3
• Polar Surface Area: 73.74 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: 0.65
• LOG S: -4.34
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4