N-[(3S,4R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 843788
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C19H26N2O2/c1-3-5-17-11-21(12-18(17)20-13(2)22)19(23)16-9-8-14-6-4-7-15(14)10-16/h8-10,17-18H,3-7,11-12H2,1-2H3,(H,20,22)/t17-,18-/m1/s1
• InChIKey: DNQRXAXVDBMTQL-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(2,3-dihydro-1H-inden-5-ylcarbonyl)-4-propyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.713157
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.617449
• LogD (pH = 7.4): 2.6174493
• Log P: 2.6174493
• Molar Refractivity: 91.3896 cm^3
• Polarizability: 34.851917 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.95
• LOG S: -3.16
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4