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

• ChemBase ID: 608098
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: N1(C(=O)c2ccc(N3C(=O)CCC3)cc2)C[C@@H]([C@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1C(C)C)C(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C20H27N3O3/c1-13(2)17-11-22(12-18(17)21-14(3)24)20(26)15-6-8-16(9-7-15)23-10-4-5-19(23)25/h6-9,13,17-18H,4-5,10-12H2,1-3H3,(H,21,24)/t17-,18+/m1/s1
• InChIKey: RLEIYCMSKMZMIR-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[4-(2-oxopyrrolidin-1-yl)benzoyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-[4-(2-oxopyrrolidin-1-yl)benzoyl]pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3R*,4S*)-4-isopropyl-1-[4-(2-oxo-1-pyrrolidinyl)benzoyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.355707
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7809934
• LogD (pH = 7.4): 0.78099364
• Log P: 0.78099364
• Molar Refractivity: 99.3302 cm^3
• Polarizability: 38.061184 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.12
• LOG S: -3.22
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4