2-(3-{[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]methyl}phenoxy)acetamide

• ChemBase ID: 854016
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: [C@@]1(C2CC2)([C@@H](CN(C1)Cc1cc(OCC(=O)N)ccc1)C)O
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C17H24N2O3/c1-12-8-19(11-17(12,21)14-5-6-14)9-13-3-2-4-15(7-13)22-10-16(18)20/h2-4,7,12,14,21H,5-6,8-11H2,1H3,(H2,18,20)/t12-,17+/m1/s1
• InChIKey: CKZXIJUZZZVSEN-PXAZEXFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]methyl}phenoxy)acetamide
• IUPAC Traditional name: 2-(3-{[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]methyl}phenoxy)acetamide
• Synonyms: 2-(3-{[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methyl-1-pyrrolidinyl]methyl}phenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.942258
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4531813
• LogD (pH = 7.4): -1.0203258
• Log P: 0.86978143
• Molar Refractivity: 84.0776 cm^3
• Polarizability: 33.15709 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.74
• LOG S: -2.05
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 6