2-oxo-8-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 659797
• Molecular Formular: C15H22N4O3S
• Molecular Mass: 338.42518
• Monoisotopic Mass: 338.14126158
• SMILES: c1(c(nns1)C(C)C)CN1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1snnc1C(C)C)C(=O)O
• InChI: InChI=1S/C15H22N4O3S/c1-9(2)13-11(23-18-17-13)8-19-5-3-15(4-6-19)10(14(21)22)7-12(20)16-15/h9-10H,3-8H2,1-2H3,(H,16,20)(H,21,22)
• InChIKey: RPIYJQQPFJFGFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-8-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.538428
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1426332
• LogD (pH = 7.4): -2.3114913
• Log P: -2.146274
• Molar Refractivity: 86.1721 cm^3
• Polarizability: 33.021458 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.18
• LOG S: -3.13
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4