8-(4-methyl-1H-pyrrole-2-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 435243
• Molecular Formular: C15H19N3O4
• Molecular Mass: 305.32906
• Monoisotopic Mass: 305.1375561
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)c1[nH]cc(c1)C)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)c1[nH]cc(c1)C)C(=O)O
• InChI: InChI=1S/C15H19N3O4/c1-9-6-11(16-8-9)13(20)18-4-2-15(3-5-18)10(14(21)22)7-12(19)17-15/h6,8,10,16H,2-5,7H2,1H3,(H,17,19)(H,21,22)
• InChIKey: JVLZSYOLLCHVPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-methyl-1H-pyrrole-2-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(4-methyl-1H-pyrrole-2-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0154967
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.15062
• LogD (pH = 7.4): -3.8061233
• Log P: -0.6560071
• Molar Refractivity: 78.3037 cm^3
• Polarizability: 29.59055 Å^3
• Polar Surface Area: 102.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -2.43
• LOG S: -0.66
• Polar Surface Area: 102.5 Å^2
• Rotatable Bonds: 2