N-[(3S,4R)-1-(cyclopropylmethyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 482574
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)OC)CC1CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)CC1CC1
• InChI: InChI=1S/C17H24N2O2/c1-12(20)18-17-11-19(9-13-3-4-13)10-16(17)14-5-7-15(21-2)8-6-14/h5-8,13,16-17H,3-4,9-11H2,1-2H3,(H,18,20)/t16-,17+/m0/s1
• InChIKey: MUBAJNOFDFRKFV-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(cyclopropylmethyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(cyclopropylmethyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(cyclopropylmethyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.702475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7192543
• LogD (pH = 7.4): -0.060512424
• Log P: 1.3962677
• Molar Refractivity: 82.8649 cm^3
• Polarizability: 32.53591 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: 1.96
• LOG S: -2.98
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5