2-[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide

• ChemBase ID: 410074
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)C(C)C)CC(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)CN1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C20H31N3O3/c1-14(2)17-11-23(12-18(17)22-15(3)24)13-20(25)21-10-9-16-7-5-6-8-19(16)26-4/h5-8,14,17-18H,9-13H2,1-4H3,(H,21,25)(H,22,24)/t17-,18+/m0/s1
• InChIKey: JXRCNKOVEQPPML-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-[(3S,4R)-3-acetamido-4-isopropylpyrrolidin-1-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
• Synonyms: 2-[(3S*,4R*)-3-(acetylamino)-4-isopropyl-1-pyrrolidinyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3407345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.87533396
• LogD (pH = 7.4): 0.7642086
• Log P: 1.1213253
• Molar Refractivity: 102.1486 cm^3
• Polarizability: 40.00039 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.17
• LOG S: -3.69
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8