methyl 2-{[2-(pyridin-2-yl)pyrrolidin-1-yl]sulfonyl}benzoate

• ChemBase ID: 486103
• Molecular Formular: C17H18N2O4S
• Molecular Mass: 346.40082
• Monoisotopic Mass: 346.09872807
• SMILES: S(=O)(=O)(N1C(c2ncccc2)CCC1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C17H18N2O4S/c1-23-17(20)13-7-2-3-10-16(13)24(21,22)19-12-6-9-15(19)14-8-4-5-11-18-14/h2-5,7-8,10-11,15H,6,9,12H2,1H3
• InChIKey: COANZIIKGPFVIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[2-(pyridin-2-yl)pyrrolidin-1-yl]sulfonyl}benzoate
• IUPAC Traditional name: methyl 2-[2-(pyridin-2-yl)pyrrolidin-1-ylsulfonyl]benzoate
• Synonyms: methyl 2-{[2-(2-pyridinyl)-1-pyrrolidinyl]sulfonyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2226593
• LogD (pH = 7.4): 2.2359595
• Log P: 2.236132
• Molar Refractivity: 89.2544 cm^3
• Polarizability: 35.383358 Å^3
• Polar Surface Area: 76.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.9
• LOG S: -2.05
• Polar Surface Area: 76.57 Å^2
• Rotatable Bonds: 4