N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-methylbenzamide

• ChemBase ID: 595572
• Molecular Formular: C18H28N2O3S
• Molecular Mass: 352.49152
• Monoisotopic Mass: 352.18206377
• SMILES: S(=O)(=O)(CCN1C[C@@H]([C@@H](NC(=O)c2cc(ccc2)C)C1)C(C)C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1cccc(c1)C)CCS(=O)(=O)C)C
• InChI: InChI=1S/C18H28N2O3S/c1-13(2)16-11-20(8-9-24(4,22)23)12-17(16)19-18(21)15-7-5-6-14(3)10-15/h5-7,10,13,16-17H,8-9,11-12H2,1-4H3,(H,19,21)/t16-,17+/m1/s1
• InChIKey: IKANYCIVPPTAGK-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-methylbenzamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-3-methylbenzamide
• Synonyms: N-{(3R*,4S*)-4-isopropyl-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinyl}-3-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1507845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.04702366
• LogD (pH = 7.4): 1.3093641
• Log P: 1.4184338
• Molar Refractivity: 97.2934 cm^3
• Polarizability: 38.315334 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -3.3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6