N-[(3R,4S)-4-cyclopropyl-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase ID: 358986
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CO)C1)C1CC1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C18H26N2O3/c1-12-7-13(3-6-17(12)23-2)8-20-9-15(14-4-5-14)16(10-20)19-18(22)11-21/h3,6-7,14-16,21H,4-5,8-11H2,1-2H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: NZDIJCRMPXMCBB-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]-2-hydroxyacetamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(4-methoxy-3-methylbenzyl)-3-pyrrolidinyl]-2-hydroxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.514078
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6968378
• LogD (pH = 7.4): 0.056057725
• Log P: 1.1703948
• Molar Refractivity: 89.5313 cm^3
• Polarizability: 34.921772 Å^3
• Polar Surface Area: 61.8 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: 1.55
• LOG S: -2.85
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6