N-[(3R,4S)-4-cyclopropyl-1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl]-2-methoxyacetamide

• ChemBase ID: 617756
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: N1(C[C@@H]([C@@H](NC(=O)COC)C1)C1CC1)C/C(=C/c1occc1)/C
• Canonical SMILES: COCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)C/C(=C/c1ccco1)/C
• InChI: InChI=1S/C18H26N2O3/c1-13(8-15-4-3-7-23-15)9-20-10-16(14-5-6-14)17(11-20)19-18(21)12-22-2/h3-4,7-8,14,16-17H,5-6,9-12H2,1-2H3,(H,19,21)/b13-8+/t16-,17+/m1/s1
• InChIKey: OVHWQXBGPREZAR-CYJKWWOWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl]-2-methoxyacetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl]-2-methoxyacetamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-3-pyrrolidinyl}-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.01138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1120336
• LogD (pH = 7.4): 0.6538887
• Log P: 1.3712947
• Molar Refractivity: 89.7696 cm^3
• Polarizability: 34.781517 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -3.42
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 7