2-methanesulfonamido-N-[(3R,4S)-4-propyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 321338
• Molecular Formular: C16H26N4O3S
• Molecular Mass: 354.46764
• Monoisotopic Mass: 354.17256171
• SMILES: S(=O)(=O)(NCC(=O)N[C@@H]1[C@H](CN(C1)Cc1ncccc1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CNS(=O)(=O)C)Cc1ccccn1
• InChI: InChI=1S/C16H26N4O3S/c1-3-6-13-10-20(11-14-7-4-5-8-17-14)12-15(13)19-16(21)9-18-24(2,22)23/h4-5,7-8,13,15,18H,3,6,9-12H2,1-2H3,(H,19,21)/t13-,15-/m0/s1
• InChIKey: UVSWCEYMPMIBSG-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonamido-N-[(3R,4S)-4-propyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-methanesulfonamido-N-[(3R,4S)-4-propyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]acetamide
• Synonyms: N~2~-(methylsulfonyl)-N~1~-[(3R*,4S*)-4-propyl-1-(2-pyridinylmethyl)-3-pyrrolidinyl]glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.150085
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3419852
• LogD (pH = 7.4): -0.77191573
• Log P: -0.49327683
• Molar Refractivity: 91.9047 cm^3
• Polarizability: 37.030994 Å^3
• Polar Surface Area: 91.4 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: -0.33
• LOG S: -1.51
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 7