N-[(3S,4R)-1-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 374546
• Molecular Formular: C18H28N4O2S
• Molecular Mass: 364.50552
• Monoisotopic Mass: 364.19329716
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1nc2c([nH]1)c(c(cc2)C)C)CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1[nH]c2c(n1)ccc(c2C)C
• InChI: InChI=1S/C18H28N4O2S/c1-5-6-14-9-22(10-16(14)21-25(4,23)24)11-17-19-15-8-7-12(2)13(3)18(15)20-17/h7-8,14,16,21H,5-6,9-11H2,1-4H3,(H,19,20)/t14-,16-/m1/s1
• InChIKey: IVBYDMUPJDEPFO-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-1-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.569465
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.906064
• LogD (pH = 7.4): 2.0502105
• Log P: 2.1344743
• Molar Refractivity: 100.1002 cm^3
• Polarizability: 40.84718 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.27
• LOG S: -3.64
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5