8-(3-carbamoylpyridin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 497314
• Molecular Formular: C15H20N4O3
• Molecular Mass: 304.3443
• Monoisotopic Mass: 304.15354052
• SMILES: c1(c(C(=O)N)cccn1)N1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)c1ncccc1C(=O)N
• InChI: InChI=1S/C15H20N4O3/c16-12(20)10-2-1-5-17-13(10)19-6-3-15(4-7-19)8-11(14(21)22)18-9-15/h1-2,5,11,18H,3-4,6-9H2,(H2,16,20)(H,21,22)
• InChIKey: UAVJAELZKKGUAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-carbamoylpyridin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-(3-carbamoylpyridin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-[3-(aminocarbonyl)-2-pyridinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2948335
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.6138551
• LogD (pH = 7.4): -2.466324
• Log P: -2.4647472
• Molar Refractivity: 81.1924 cm^3
• Polarizability: 30.619827 Å^3
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.62
• LOG S: -4.27
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 3