2-[1-methyl-10-oxo-4-(propane-1-sulfonyl)-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid

• ChemBase ID: 456486
• Molecular Formular: C15H27N3O5S
• Molecular Mass: 361.45698
• Monoisotopic Mass: 361.16714198
• SMILES: S(=O)(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CC(=O)O)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC(=O)O)C
• InChI: InChI=1S/C15H27N3O5S/c1-3-10-24(22,23)18-9-8-16(2)15(12-18)5-4-13(19)17(7-6-15)11-14(20)21/h3-12H2,1-2H3,(H,20,21)
• InChIKey: FHAXCIMTCZKQOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-methyl-10-oxo-4-(propane-1-sulfonyl)-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid
• IUPAC Traditional name: [1-methyl-10-oxo-4-(propane-1-sulfonyl)-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid
• Synonyms: [1-methyl-10-oxo-4-(propylsulfonyl)-1,4,9-triazaspiro[5.6]dodec-9-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2355363
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.9282265
• LogD (pH = 7.4): -4.264139
• Log P: -3.92677
• Molar Refractivity: 89.0022 cm^3
• Polarizability: 35.58736 Å^3
• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.78
• LOG S: -2.5
• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 4