2-[3-oxo-9-(pyridine-3-sulfonyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid

• ChemBase ID: 670600
• Molecular Formular: C16H21N3O5S
• Molecular Mass: 367.42004
• Monoisotopic Mass: 367.12019179
• SMILES: S(=O)(=O)(N1CCC2(CN(C(=O)CC2)CC(=O)O)CC1)c1cnccc1
• Canonical SMILES: OC(=O)CN1CC2(CCN(CC2)S(=O)(=O)c2cccnc2)CCC1=O
• InChI: InChI=1S/C16H21N3O5S/c20-14-3-4-16(12-18(14)11-15(21)22)5-8-19(9-6-16)25(23,24)13-2-1-7-17-10-13/h1-2,7,10H,3-6,8-9,11-12H2,(H,21,22)
• InChIKey: ZNGABQAEBBYXFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-9-(pyridine-3-sulfonyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
• IUPAC Traditional name: [3-oxo-9-(pyridine-3-sulfonyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
• Synonyms: [3-oxo-9-(pyridin-3-ylsulfonyl)-2,9-diazaspiro[5.5]undec-2-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3366895
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.97899
• LogD (pH = 7.4): -4.2471714
• Log P: -0.8285171
• Molar Refractivity: 89.0991 cm^3
• Polarizability: 35.368904 Å^3
• Polar Surface Area: 107.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.19
• LOG S: -3.35
• Polar Surface Area: 107.88 Å^2
• Rotatable Bonds: 3