3-({9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}sulfonyl)benzoic acid

• ChemBase ID: 377283
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: S(=O)(=O)(N1CCC2(CC1)CCN(CCC2)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)S(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H26N2O4S/c1-19-10-3-6-18(7-11-19)8-12-20(13-9-18)25(23,24)16-5-2-4-15(14-16)17(21)22/h2,4-5,14H,3,6-13H2,1H3,(H,21,22)
• InChIKey: OIULSSPQHYZNBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}sulfonyl)benzoic acid
• IUPAC Traditional name: 3-{9-methyl-3,9-diazaspiro[5.6]dodecan-3-ylsulfonyl}benzoic acid
• Synonyms: 3-[(9-methyl-3,9-diazaspiro[5.6]dodec-3-yl)sulfonyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.744447
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.92772573
• LogD (pH = 7.4): -0.9222002
• Log P: -0.9219171
• Molar Refractivity: 97.5571 cm^3
• Polarizability: 38.277737 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.01
• LOG S: -4.44
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2