N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-phenylpyrrolidin-3-yl]cyclobutanecarboxamide

• ChemBase ID: 561330
• Molecular Formular: C18H26N2O3S
• Molecular Mass: 350.47564
• Monoisotopic Mass: 350.1664137
• SMILES: S(=O)(=O)(CCN1C[C@@H]([C@@H](NC(=O)C2CCC2)C1)c1ccccc1)C
• Canonical SMILES: O=C(C1CCC1)N[C@H]1CN(C[C@@H]1c1ccccc1)CCS(=O)(=O)C
• InChI: InChI=1S/C18H26N2O3S/c1-24(22,23)11-10-20-12-16(14-6-3-2-4-7-14)17(13-20)19-18(21)15-8-5-9-15/h2-4,6-7,15-17H,5,8-13H2,1H3,(H,19,21)/t16-,17+/m1/s1
• InChIKey: BMAQCGYLBBGAFC-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-phenylpyrrolidin-3-yl]cyclobutanecarboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-phenylpyrrolidin-3-yl]cyclobutanecarboxamide
• Synonyms: N-{(3R*,4S*)-1-[2-(methylsulfonyl)ethyl]-4-phenyl-3-pyrrolidinyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.369483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2382951
• LogD (pH = 7.4): 0.63947433
• Log P: 0.67741907
• Molar Refractivity: 94.5273 cm^3
• Polarizability: 37.881237 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: 1.21
• LOG S: -2.79
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6