(3R,4S)-1-(2-propoxybenzoyl)-4-propylpyrrolidin-3-amine

• ChemBase ID: 733070
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: N1(C(=O)c2c(OCCC)cccc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCCOc1ccccc1C(=O)N1C[C@@H]([C@H](C1)CCC)N
• InChI: InChI=1S/C17H26N2O2/c1-3-7-13-11-19(12-15(13)18)17(20)14-8-5-6-9-16(14)21-10-4-2/h5-6,8-9,13,15H,3-4,7,10-12,18H2,1-2H3/t13-,15-/m0/s1
• InChIKey: ILKCLNRHOYTYNT-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(2-propoxybenzoyl)-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(2-propoxybenzoyl)-4-propylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-(2-propoxybenzoyl)-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4673552
• LogD (pH = 7.4): 0.53066176
• Log P: 2.5125763
• Molar Refractivity: 84.8004 cm^3
• Polarizability: 33.050335 Å^3
• Polar Surface Area: 55.56 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: 2.55
• LOG S: -3.5
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 6