N-[(3R,4S)-1-cyclopentyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-3-methoxypropanamide

• ChemBase ID: 431278
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCOC)c1ccc(cc1)OC)C1CCCC1
• Canonical SMILES: COCCC(=O)N[C@H]1CN(C[C@@H]1c1ccc(cc1)OC)C1CCCC1
• InChI: InChI=1S/C20H30N2O3/c1-24-12-11-20(23)21-19-14-22(16-5-3-4-6-16)13-18(19)15-7-9-17(25-2)10-8-15/h7-10,16,18-19H,3-6,11-14H2,1-2H3,(H,21,23)/t18-,19+/m1/s1
• InChIKey: OAPLNVIVLPMURV-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.624724
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1773567
• LogD (pH = 7.4): 0.40679854
• Log P: 2.0332835
• Molar Refractivity: 98.4889 cm^3
• Polarizability: 38.75277 Å^3
• Polar Surface Area: 50.8 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: 2.57
• LOG S: -3.92
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7