N-[(3S,4R)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 568454
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: N1(Cc2c(cc3c(c2)CCC3)OC)C[C@@H](NC(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1cc2CCCc2cc1OC
• InChI: InChI=1S/C20H30N2O2/c1-4-6-17-11-22(13-19(17)21-14(2)23)12-18-9-15-7-5-8-16(15)10-20(18)24-3/h9-10,17,19H,4-8,11-13H2,1-3H3,(H,21,23)/t17-,19-/m1/s1
• InChIKey: KDPHGSZSCJKKJJ-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-propyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.856181
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36294812
• LogD (pH = 7.4): 2.1331396
• Log P: 3.1031823
• Molar Refractivity: 97.5237 cm^3
• Polarizability: 37.905468 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.23
• LOG S: -4.37
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6