1-methyl-2-[1-(propane-2-sulfonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 754442
• Molecular Formular: C15H21N3O2S
• Molecular Mass: 307.41114
• Monoisotopic Mass: 307.13544793
• SMILES: c1(nc2c(n1C)cccc2)C1N(S(=O)(=O)C(C)C)CCC1
• Canonical SMILES: Cn1c2ccccc2nc1C1CCCN1S(=O)(=O)C(C)C
• InChI: InChI=1S/C15H21N3O2S/c1-11(2)21(19,20)18-10-6-9-14(18)15-16-12-7-4-5-8-13(12)17(15)3/h4-5,7-8,11,14H,6,9-10H2,1-3H3
• InChIKey: XJBNTIBLSMAEMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-[1-(propane-2-sulfonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-methyl-2-[1-(propane-2-sulfonyl)pyrrolidin-2-yl]-1,3-benzodiazole
• Synonyms: 2-[1-(isopropylsulfonyl)-2-pyrrolidinyl]-1-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8386315
• LogD (pH = 7.4): 1.914131
• Log P: 1.9151917
• Molar Refractivity: 82.3084 cm^3
• Polarizability: 33.87066 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.48
• LOG S: -3.56
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 2