2-[3-oxo-9-(1H-pyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

• ChemBase ID: 772270
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1[nH]ccc1)CC2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)C(=O)c2ccc[nH]2)CCC1=O)C
• InChI: InChI=1S/C17H23N3O4/c1-12(16(23)24)20-11-17(5-4-14(20)21)6-9-19(10-7-17)15(22)13-3-2-8-18-13/h2-3,8,12,18H,4-7,9-11H2,1H3,(H,23,24)
• InChIKey: VYEXWAYXMWANEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-9-(1H-pyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• IUPAC Traditional name: 2-[3-oxo-9-(1H-pyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• Synonyms: 2-[3-oxo-9-(1H-pyrrol-2-ylcarbonyl)-2,9-diazaspiro[5.5]undec-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8652089
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4368399
• LogD (pH = 7.4): -3.0288084
• Log P: 0.20241438
• Molar Refractivity: 87.3067 cm^3
• Polarizability: 33.3179 Å^3
• Polar Surface Area: 93.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.22
• LOG S: -1.9
• Polar Surface Area: 93.71 Å^2
• Rotatable Bonds: 3