2-[(3S,4R)-3-methanesulfonamido-4-(propan-2-yl)pyrrolidin-1-yl]-N-(2-phenylethyl)acetamide

• ChemBase ID: 855918
• Molecular Formular: C18H29N3O3S
• Molecular Mass: 367.50616
• Monoisotopic Mass: 367.1929628
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)CC(=O)NCCc1ccccc1)C(C)C)C
• Canonical SMILES: O=C(CN1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C)NCCc1ccccc1
• InChI: InChI=1S/C18H29N3O3S/c1-14(2)16-11-21(12-17(16)20-25(3,23)24)13-18(22)19-10-9-15-7-5-4-6-8-15/h4-8,14,16-17,20H,9-13H2,1-3H3,(H,19,22)/t16-,17+/m0/s1
• InChIKey: SVUJKNSINVYCEC-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-3-methanesulfonamido-4-(propan-2-yl)pyrrolidin-1-yl]-N-(2-phenylethyl)acetamide
• IUPAC Traditional name: 2-[(3R,4S)-3-isopropyl-4-methanesulfonamidopyrrolidin-1-yl]-N-(2-phenylethyl)acetamide
• Synonyms: 2-{(3R*,4S*)-3-isopropyl-4-[(methylsulfonyl)amino]-1-pyrrolidinyl}-N-(2-phenylethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.451639
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.67412627
• LogD (pH = 7.4): 0.6447308
• Log P: 0.77403533
• Molar Refractivity: 99.2864 cm^3
• Polarizability: 39.74905 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.35
• LOG S: -3.89
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7