(2R,4R)-4-hydroxy-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 321401
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: N1[C@@H](C(=O)NCC2(c3ccc(cc3)OC)CCCC2)C[C@H](C1)O
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)[C@@H]1NC[C@@H](C1)O
• InChI: InChI=1S/C18H26N2O3/c1-23-15-6-4-13(5-7-15)18(8-2-3-9-18)12-20-17(22)16-10-14(21)11-19-16/h4-7,14,16,19,21H,2-3,8-12H2,1H3,(H,20,22)/t14-,16-/m1/s1
• InChIKey: VQLUSDBGBIJWCF-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4R)-4-hydroxy-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2R,4R)-4-hydroxy-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-hydroxy-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-D-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.728852
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.893269
• LogD (pH = 7.4): -0.51576895
• Log P: 1.1957426
• Molar Refractivity: 88.2014 cm^3
• Polarizability: 34.99849 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.89
• LOG S: -2.28
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5