N-[(3S,4R)-1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 313850
• Molecular Formular: C18H28N4O2S
• Molecular Mass: 364.50552
• Monoisotopic Mass: 364.19329716
• SMILES: c1(nc2c(n1CC)cccc2)CN1C[C@H]([C@@H](C1)C(C)C)NS(=O)(=O)C
• Canonical SMILES: CCn1c(CN2C[C@H]([C@@H](C2)C(C)C)NS(=O)(=O)C)nc2c1cccc2
• InChI: InChI=1S/C18H28N4O2S/c1-5-22-17-9-7-6-8-15(17)19-18(22)12-21-10-14(13(2)3)16(11-21)20-25(4,23)24/h6-9,13-14,16,20H,5,10-12H2,1-4H3/t14-,16+/m0/s1
• InChIKey: UMWGUFLIDAXAFF-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.452523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.06972263
• LogD (pH = 7.4): 1.3538854
• Log P: 1.530566
• Molar Refractivity: 99.6107 cm^3
• Polarizability: 40.924015 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.24
• LOG S: -3.62
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5