3-({8-methyl-2,8-diazaspiro[4.5]decan-2-yl}sulfonyl)benzoic acid

• ChemBase ID: 686335
• Molecular Formular: C16H22N2O4S
• Molecular Mass: 338.42188
• Monoisotopic Mass: 338.13002819
• SMILES: S(=O)(=O)(N1CC2(CC1)CCN(CC2)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)S(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H22N2O4S/c1-17-8-5-16(6-9-17)7-10-18(12-16)23(21,22)14-4-2-3-13(11-14)15(19)20/h2-4,11H,5-10,12H2,1H3,(H,19,20)
• InChIKey: HDCBOLGMQKCXSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({8-methyl-2,8-diazaspiro[4.5]decan-2-yl}sulfonyl)benzoic acid
• IUPAC Traditional name: 3-{8-methyl-2,8-diazaspiro[4.5]decan-2-ylsulfonyl}benzoic acid
• Synonyms: 3-[(8-methyl-2,8-diazaspiro[4.5]dec-2-yl)sulfonyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.74443
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6576087
• LogD (pH = 7.4): -1.6768911
• Log P: -1.6540606
• Molar Refractivity: 88.2011 cm^3
• Polarizability: 34.60958 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: -0.36
• LOG S: -1.36
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2