8-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 435891
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c1(C(=O)N2CCCC2)c(N2CCC3(CC(NC3)C(=O)O)CC2)nccc1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)c1ncccc1C(=O)N1CCCC1
• InChI: InChI=1S/C19H26N4O3/c24-17(23-8-1-2-9-23)14-4-3-7-20-16(14)22-10-5-19(6-11-22)12-15(18(25)26)21-13-19/h3-4,7,15,21H,1-2,5-6,8-13H2,(H,25,26)
• InChIKey: XYZOMROPPORDHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-[3-(1-pyrrolidinylcarbonyl)-2-pyridinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2907594
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.753971
• LogD (pH = 7.4): -1.6130533
• Log P: -1.6115677
• Molar Refractivity: 98.5268 cm^3
• Polarizability: 37.232582 Å^3
• Polar Surface Area: 85.77 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: -0.81
• LOG S: -4.5
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 3