N-[(3R,4S)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]-2-methanesulfonamidoacetamide

• ChemBase ID: 613129
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: S(=O)(=O)(NCC(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1ccccc1)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)Cc1ccccc1)CNS(=O)(=O)C
• InChI: InChI=1S/C17H25N3O3S/c1-24(22,23)18-9-17(21)19-16-12-20(11-15(16)14-7-8-14)10-13-5-3-2-4-6-13/h2-6,14-16,18H,7-12H2,1H3,(H,19,21)/t15-,16+/m1/s1
• InChIKey: KRWXLYKCYILFPN-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]-2-methanesulfonamidoacetamide
• IUPAC Traditional name: N-[(3R,4S)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]-2-methanesulfonamidoacetamide
• Synonyms: N~1~-[(3R*,4S*)-1-benzyl-4-cyclopropyl-3-pyrrolidinyl]-N~2~-(methylsulfonyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.170698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0907636
• LogD (pH = 7.4): -1.4307475
• Log P: -0.23264991
• Molar Refractivity: 92.7292 cm^3
• Polarizability: 37.18651 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.47
• LOG S: -2.16
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6