N-[(3S,4R)-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 323476
• Molecular Formular: C17H24N4O3S
• Molecular Mass: 364.46246
• Monoisotopic Mass: 364.15691165
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: Cc1nc2c([nH]1)ccc(c2)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C17H24N4O3S/c1-10(2)13-8-21(9-16(13)20-25(4,23)24)17(22)12-5-6-14-15(7-12)19-11(3)18-14/h5-7,10,13,16,20H,8-9H2,1-4H3,(H,18,19)/t13-,16+/m0/s1
• InChIKey: CEYYZCLZUJGINR-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-4-isopropyl-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-4-isopropyl-1-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.392957
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07491556
• LogD (pH = 7.4): 0.35104582
• Log P: 0.35657594
• Molar Refractivity: 95.4082 cm^3
• Polarizability: 38.565796 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.1
• LOG S: -3.25
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 3