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

• ChemBase ID: 615769
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: C(=O)(c1c(nccc1)OC)N1CCC2(CN(C(C(=O)O)C2)CCC)CC1
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1cccnc1OC
• InChI: InChI=1S/C19H27N3O4/c1-3-9-22-13-19(12-15(22)18(24)25)6-10-21(11-7-19)17(23)14-5-4-8-20-16(14)26-2/h4-5,8,15H,3,6-7,9-13H2,1-2H3,(H,24,25)
• InChIKey: FBPKNMJDRVPJQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 1.15
• LOG S: -4.89

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 0.90013605
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2794532
• LogD (pH = 7.4): -1.2795552
• Log P: -1.2793716
• Molar Refractivity: 97.5877 cm^3
• Polarizability: 37.50755 Å^3
• Polar Surface Area: 82.97 Å^2