N-[(3R,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide

• ChemBase ID: 407615
• Molecular Formular: C19H30N2O4
• Molecular Mass: 350.4525
• Monoisotopic Mass: 350.22055745
• SMILES: N1(C[C@@H]([C@@H](NC(=O)COC)C1)C(C)C)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C19H30N2O4/c1-13(2)17-10-21(11-18(17)20-19(22)12-23-3)9-14-6-15(24-4)8-16(7-14)25-5/h6-8,13,17-18H,9-12H2,1-5H3,(H,20,22)/t17-,18+/m1/s1
• InChIKey: SCBXAOXJJUGSCA-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide
• IUPAC Traditional name: N-[(3R,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-isopropylpyrrolidin-3-yl]-2-methoxyacetamide
• Synonyms: N-[(3R*,4S*)-1-(3,5-dimethoxybenzyl)-4-isopropyl-3-pyrrolidinyl]-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.131023
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9539931
• LogD (pH = 7.4): 0.81802386
• Log P: 1.6061544
• Molar Refractivity: 97.5067 cm^3
• Polarizability: 38.32003 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.56
• LOG S: -3.09
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 8