2-[3-oxo-9-(1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

• ChemBase ID: 372924
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 351.12527717
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ncsc1)CC2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)C(=O)c2cscn2)CCC1=O)C
• InChI: InChI=1S/C16H21N3O4S/c1-11(15(22)23)19-9-16(3-2-13(19)20)4-6-18(7-5-16)14(21)12-8-24-10-17-12/h8,10-11H,2-7,9H2,1H3,(H,22,23)
• InChIKey: AGMLQHQITVAGOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-9-(1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• IUPAC Traditional name: 2-[3-oxo-9-(1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• Synonyms: 2-[3-oxo-9-(1,3-thiazol-4-ylcarbonyl)-2,9-diazaspiro[5.5]undec-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6945853
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5569196
• LogD (pH = 7.4): -3.0604966
• Log P: 0.24717224
• Molar Refractivity: 87.5068 cm^3
• Polarizability: 33.47848 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.22
• LOG S: -2.88
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3