2-methanesulfonamido-N-[(3R,4S)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 635378
• Molecular Formular: C15H27N5O3S
• Molecular Mass: 357.47158
• Monoisotopic Mass: 357.18346075
• SMILES: S(=O)(=O)(NCC(=O)N[C@@H]1[C@H](CN(Cc2n(ccn2)C)C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CNS(=O)(=O)C)Cc1nccn1C
• InChI: InChI=1S/C15H27N5O3S/c1-4-5-12-9-20(11-14-16-6-7-19(14)2)10-13(12)18-15(21)8-17-24(3,22)23/h6-7,12-13,17H,4-5,8-11H2,1-3H3,(H,18,21)/t12-,13-/m0/s1
• InChIKey: NJXUCGCJMSMJQI-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonamido-N-[(3R,4S)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-methanesulfonamido-N-[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N~1~-{(3R*,4S*)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-propyl-3-pyrrolidinyl}-N~2~-(methylsulfonyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.149721
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6172464
• LogD (pH = 7.4): -1.3346378
• Log P: -1.1787038
• Molar Refractivity: 91.7623 cm^3
• Polarizability: 36.537567 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.35
• LOG S: -2.82
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 7