(2S)-1-(3-{[(2S)-1-methoxypropan-2-yl]carbamoyl}benzenesulfonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 685814
• Molecular Formular: C16H23N3O5S
• Molecular Mass: 369.43592
• Monoisotopic Mass: 369.13584185
• SMILES: S(=O)(=O)(N1[C@H](C(=O)N)CCC1)c1cc(C(=O)N[C@H](COC)C)ccc1
• Canonical SMILES: COC[C@@H](NC(=O)c1cccc(c1)S(=O)(=O)N1CCC[C@H]1C(=O)N)C
• InChI: InChI=1S/C16H23N3O5S/c1-11(10-24-2)18-16(21)12-5-3-6-13(9-12)25(22,23)19-8-4-7-14(19)15(17)20/h3,5-6,9,11,14H,4,7-8,10H2,1-2H3,(H2,17,20)(H,18,21)/t11-,14-/m0/s1
• InChIKey: CIPNKMSJKWKUAF-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(3-{[(2S)-1-methoxypropan-2-yl]carbamoyl}benzenesulfonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-(3-{[(2S)-1-methoxypropan-2-yl]carbamoyl}benzenesulfonyl)pyrrolidine-2-carboxamide
• Synonyms: 1-{[3-({[(1S)-2-methoxy-1-methylethyl]amino}carbonyl)phenyl]sulfonyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.015179
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.24066107
• LogD (pH = 7.4): -0.24066103
• Log P: -0.24066095
• Molar Refractivity: 92.6398 cm^3
• Polarizability: 36.289707 Å^3
• Polar Surface Area: 118.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.51
• LOG S: -2.77
• Polar Surface Area: 118.8 Å^2
• Rotatable Bonds: 6