2-cyclobutyl-N-[(3R,4S)-4-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]acetamide

• ChemBase ID: 423025
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: [C@H]1([C@H](CN(C1)C)c1ccc(cc1)OC)NC(=O)CC1CCC1
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1NC(=O)CC1CCC1)C
• InChI: InChI=1S/C18H26N2O2/c1-20-11-16(14-6-8-15(22-2)9-7-14)17(12-20)19-18(21)10-13-4-3-5-13/h6-9,13,16-17H,3-5,10-12H2,1-2H3,(H,19,21)/t16-,17+/m1/s1
• InChIKey: UYXKUNMZUYAHIR-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclobutyl-N-[(3R,4S)-4-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-cyclobutyl-N-[(3R,4S)-4-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]acetamide
• Synonyms: 2-cyclobutyl-N-[(3R*,4S*)-4-(4-methoxyphenyl)-1-methyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.688472
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48111826
• LogD (pH = 7.4): 1.2873429
• Log P: 2.0286567
• Molar Refractivity: 87.4982 cm^3
• Polarizability: 34.37864 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.53
• LOG S: -3.57
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5